Benzoic Acid, Volumetric Standard, Secondary Reference Material, NIST Traceable

Name: Benzoic Acid, Volumetric Standard, Secondary Reference Material, NIST Traceable
Brand: Chempure

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CAS Number

65-85-0

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IUPAC name	benzoic acid
canonical smiles	C1=CC=C(C=C1)C(=O)O
inchi	InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
inchi key	WPYMKLBDIGXBTP-UHFFFAOYSA-N
molecular formula	C7H6O2
synonyms	benzoic acid 65-85-0 Dracylic acid benzenecarboxylic acid Carboxybenzene
Compound Description	Benzoic acid appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses. Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 inhibitor, an EC 1.13.11.33 inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate. A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. As the sodium salt form, sodium benzoate is used as a treatment for urea cycle disorders due to its ability to bind amino acids. This leads to excretion of these amino acids and a decrease in ammonia levels. Recent research shows that sodium benzoate may be beneficial as an add-on therapy in schizophrenia. Total Positive and Negative Syndrome Scale scores dropped by 21% compared to placebo. Benzoic acid is a Nitrogen Binding Agent. The mechanism of action of benzoic acid is as an Ammonium Ion Binding Activity. Benzoic Acid is a natural product found in Desmos chinensis, Paeonia emodi, and other organisms with data available. Benzoic acid, C6H5COOH, is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries . Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols . A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. See also: Salicylic Acid ; Benzoyl Peroxide ; Sodium Benzoate ... View More ...

Computed Properties

Molecular Weight:	122.12 g/mol
XLogP3:	1.9
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	122.036779430 g/mol
Monoisotopic Mass:	122.036779430 g/mol
Topological Polar Surface Area:	37.3 Å²
Heavy Atom Count:	9
Formal Charge:	0
Complexity:	104
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Acute Tox. 4 (30.22%) Skin Irrit. 2 (83.42%) Eye Dam. 1 (81.86%) Eye Irrit. 2 (16.65%) STOT SE 3 (10.96%) STOT RE 1 (23.2%) Eye damage - category 1 Skin irritation - category 2 Specific target organ toxicity (single exposure) - category 3 Serious eye damage/eye irritation - Category 1 Reproductive toxicity - Category 2 Specific target organ toxicity - Repeated exposure - Category 2 (upper respiratory tract) Hazardous to the aquatic environment (Acute) - Category 3 STOT RE 1 Skin Irrit. 2 Eye Dam. 1
precautionary statement codes	P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (30.22%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (83.42%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (81.86%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (16.65%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (10.96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H372 (23.2%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
hazards summary	A skin and eye irritant. Causes non-immunological contact urticaria. Benzoic acid alkali salts cause pseudoallergic reactions. TLV Basis: Irritation of eye and respiratory tract, and lung damage. Low level oral exposures are considered safe . . . See Sodium benzoate and Potassium benzoate.

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About this item

IUPAC name	benzoic acid
canonical smiles	C1=CC=C(C=C1)C(=O)O
inchi	InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
inchi key	WPYMKLBDIGXBTP-UHFFFAOYSA-N
molecular formula	C7H6O2
synonyms	benzoic acid 65-85-0 Dracylic acid benzenecarboxylic acid Carboxybenzene
Compound Description	Benzoic acid appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses. Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 inhibitor, an EC 1.13.11.33 inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate. A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. As the sodium salt form, sodium benzoate is used as a treatment for urea cycle disorders due to its ability to bind amino acids. This leads to excretion of these amino acids and a decrease in ammonia levels. Recent research shows that sodium benzoate may be beneficial as an add-on therapy in schizophrenia. Total Positive and Negative Syndrome Scale scores dropped by 21% compared to placebo. Benzoic acid is a Nitrogen Binding Agent. The mechanism of action of benzoic acid is as an Ammonium Ion Binding Activity. Benzoic Acid is a natural product found in Desmos chinensis, Paeonia emodi, and other organisms with data available. Benzoic acid, C6H5COOH, is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries . Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols . A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. See also: Salicylic Acid ; Benzoyl Peroxide ; Sodium Benzoate ... View More ...

Computed Properties

Molecular Weight:	122.12 g/mol
XLogP3:	1.9
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	122.036779430 g/mol
Monoisotopic Mass:	122.036779430 g/mol
Topological Polar Surface Area:	37.3 Å²
Heavy Atom Count:	9
Formal Charge:	0
Complexity:	104
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Acute Tox. 4 (30.22%) Skin Irrit. 2 (83.42%) Eye Dam. 1 (81.86%) Eye Irrit. 2 (16.65%) STOT SE 3 (10.96%) STOT RE 1 (23.2%) Eye damage - category 1 Skin irritation - category 2 Specific target organ toxicity (single exposure) - category 3 Serious eye damage/eye irritation - Category 1 Reproductive toxicity - Category 2 Specific target organ toxicity - Repeated exposure - Category 2 (upper respiratory tract) Hazardous to the aquatic environment (Acute) - Category 3 STOT RE 1 Skin Irrit. 2 Eye Dam. 1
precautionary statement codes	P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (30.22%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (83.42%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (81.86%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (16.65%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (10.96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H372 (23.2%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
hazards summary	A skin and eye irritant. Causes non-immunological contact urticaria. Benzoic acid alkali salts cause pseudoallergic reactions. TLV Basis: Irritation of eye and respiratory tract, and lung damage. Low level oral exposures are considered safe . . . See Sodium benzoate and Potassium benzoate.

Product No: EE5270

Benzoic Acid, Volumetric Standard, Secondary Reference Material, NIST Traceable

Product No: EE5270

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

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Product No: EE5270

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?