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Product No: AB1106

3,5-Dichlorobenzoic acid, 95%

Name: 3,5-Dichlorobenzoic acid
Brand: Chempure

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CAS Number

51-36-5

Molecular Weight

191.01

Formula

C7H4Cl2O2

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IUPAC name	3,5-dichlorobenzoic acid
canonical smiles	C1=C(C=C(C=C1Cl)Cl)C(=O)O
inchi	InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
inchi key	CXKCZFDUOYMOOP-UHFFFAOYSA-N
molecular formula	C7H4Cl2O2
synonyms	3,5-DICHLOROBENZOIC ACID 51-36-5 Benzoic acid, 3,5-dichloro- 3,5-Dichloro-benzoic acid 7BAA7R70GN
Compound Description	3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.

Computed Properties

Molecular Weight:	191.01 g/mol
XLogP3:	2.8
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	189.9588348 g/mol
Monoisotopic Mass:	189.9588348 g/mol
Topological Polar Surface Area:	37.3 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	151
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

Related Compounds

4-Nitrophenol

Phenylacetic Acid

Nicotinic acid

2,4-Dichlorophenoxyacetic acid

Benzoic Acid

Gallic Acid

4-Hydroxybenzoic acid

4-Aminobenzoic acid

1-Chloro-4-nitrobenzene

2,3-Dihydroxybenzoic acid

2,5-Dihydroxybenzoic acid

Picolinic acid

Orotic acid

Tranexamic acid

Trigonelline

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	3,5-dichlorobenzoic acid
canonical smiles	C1=C(C=C(C=C1Cl)Cl)C(=O)O
inchi	InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
inchi key	CXKCZFDUOYMOOP-UHFFFAOYSA-N
molecular formula	C7H4Cl2O2
synonyms	3,5-DICHLOROBENZOIC ACID 51-36-5 Benzoic acid, 3,5-dichloro- 3,5-Dichloro-benzoic acid 7BAA7R70GN
Compound Description	3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.

Computed Properties

Molecular Weight:	191.01 g/mol
XLogP3:	2.8
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	189.9588348 g/mol
Monoisotopic Mass:	189.9588348 g/mol
Topological Polar Surface Area:	37.3 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	151
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

Related Compounds

4-Nitrophenol

Phenylacetic Acid

Nicotinic acid

2,4-Dichlorophenoxyacetic acid

Benzoic Acid

Gallic Acid

4-Hydroxybenzoic acid

4-Aminobenzoic acid

1-Chloro-4-nitrobenzene

2,3-Dihydroxybenzoic acid

2,5-Dihydroxybenzoic acid

Picolinic acid

Orotic acid

Tranexamic acid

Trigonelline

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AB1106

3,5-Dichlorobenzoic acid, 95%

Product No: AB1106

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AB1106

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?