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Product No: AB2301

Terephthalic acid, 98%

Name: Terephthalic acid
Brand: Chempure

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CAS Number

100-21-0

Molecular Weight

166.13

Formula

C8H6O4

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About this item

IUPAC name	terephthalic acid
canonical smiles	C1=CC(=CC=C1C(=O)O)C(=O)O
inchi	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
inchi key	KKEYFWRCBNTPAC-UHFFFAOYSA-N
molecular formula	C8H6O4
synonyms	TEREPHTHALIC ACID 100-21-0 p-Phthalic acid 1,4-Benzenedicarboxylic acid benzene-1,4-dicarboxylic acid
Compound Description	Terephthalic acid is a white powder. Terephthalic acid is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate. Terephthalic acid is a natural product found in Cassia roxburghii, Arabidopsis thaliana, and other organisms with data available. See also: Pegoterate ; Polybutester ... View More ...

Computed Properties

Molecular Weight:	166.13 g/mol
XLogP3:	2
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	2
Exact Mass:	166.02660867 g/mol
Monoisotopic Mass:	166.02660867 g/mol
Topological Polar Surface Area:	74.6 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	169
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

Benzoic Acid

Glutaric acid

Adipic Acid

Terephthalic acid

Isophthalic acid

Trigonelline

2-Oxoadipic acid

4-Chlorobenzoic acid

4-Methylbenzoic acid

p-Anisic acid

Thiodiglycolic acid

1,4-Dinitrobenzene

2,5-Dinitrophenol

trans,trans-Muconic acid

3-Chlorobenzoic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (99.55%) Eye Irrit. 2 (98.18%) STOT SE 3 (90.91%) Not Classified Serious eye damage/eye irritation - Category 2B Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation) Specific target organ toxicity - Repeated exposure - Category 1 (respiratory system) Acute toxicity (Oral) - Category 4 Skin corrosion/irritation - Category 3 Reproductive toxicity - Category 2 Specific target organ toxicity - Repeated exposure - Category 1 (respiratory system), Category 2 (urinary bladder)
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 (99.55%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.18%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (90.91%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	Practically nontoxic in acute, high-dose animal studies. In high-dose feeding studies in rats, it causes bladder stones and subsequent bladder cancers. The bladder cancers are thought to be secondary to the presence of bladder stones. A skin and eye irritant. An irritant. Effects in high-dose animal studies include abnormal liver function tests.

symptoms

Inhalation Symptoms: Cough. Skin Symptoms: Redness. Eye Symptoms: Redness.

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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	terephthalic acid
canonical smiles	C1=CC(=CC=C1C(=O)O)C(=O)O
inchi	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
inchi key	KKEYFWRCBNTPAC-UHFFFAOYSA-N
molecular formula	C8H6O4
synonyms	TEREPHTHALIC ACID 100-21-0 p-Phthalic acid 1,4-Benzenedicarboxylic acid benzene-1,4-dicarboxylic acid
Compound Description	Terephthalic acid is a white powder. Terephthalic acid is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate. Terephthalic acid is a natural product found in Cassia roxburghii, Arabidopsis thaliana, and other organisms with data available. See also: Pegoterate ; Polybutester ... View More ...

Computed Properties

Molecular Weight:	166.13 g/mol
XLogP3:	2
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	2
Exact Mass:	166.02660867 g/mol
Monoisotopic Mass:	166.02660867 g/mol
Topological Polar Surface Area:	74.6 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	169
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

Benzoic Acid

Glutaric acid

Adipic Acid

Terephthalic acid

Isophthalic acid

Trigonelline

2-Oxoadipic acid

4-Chlorobenzoic acid

4-Methylbenzoic acid

p-Anisic acid

Thiodiglycolic acid

1,4-Dinitrobenzene

2,5-Dinitrophenol

trans,trans-Muconic acid

3-Chlorobenzoic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (99.55%) Eye Irrit. 2 (98.18%) STOT SE 3 (90.91%) Not Classified Serious eye damage/eye irritation - Category 2B Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation) Specific target organ toxicity - Repeated exposure - Category 1 (respiratory system) Acute toxicity (Oral) - Category 4 Skin corrosion/irritation - Category 3 Reproductive toxicity - Category 2 Specific target organ toxicity - Repeated exposure - Category 1 (respiratory system), Category 2 (urinary bladder)
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 (99.55%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.18%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (90.91%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	Practically nontoxic in acute, high-dose animal studies. In high-dose feeding studies in rats, it causes bladder stones and subsequent bladder cancers. The bladder cancers are thought to be secondary to the presence of bladder stones. A skin and eye irritant. An irritant. Effects in high-dose animal studies include abnormal liver function tests.

symptoms

Inhalation Symptoms: Cough. Skin Symptoms: Redness. Eye Symptoms: Redness.

Product No: AB2301

Terephthalic acid, 98%

Product No: AB2301

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AB2301

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

Require a Sample Certificate of Analysis (COA) ?