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Substance Name: Terephthalic acid
RN: 100-21-0
UNII: 6S7NKZ40BQ
InChIKey: KKEYFWRCBNTPAC-UHFFFAOYSA-N

Molecular Formula

  • C8-H6-O4

Molecular Weight

  • 166.131
 

Classification Codes

Classification Codes

  • Antioxidants
  • Drug / Therapeutic Agent
  • Free Radical Scavengers
  • Mutation Data
  • Skin / Eye Irritant
  • TSCA Flag T (Subject to the Section 4 Test Rule under TSCA)

Superlist Classification Code

  • TWA 10 mg/m3
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Names and Synonyms

Name of Substance

  • Terephthalic acid

Synonyms

  • 1,4-Benzenedicarboxylic acid
  • 4-09-00-03301 (Beilstein Handbook Reference)
  • Acide terephtalique
  • Acide terephtalique [French]
  • AI3-16108
  • BRN 1909333
  • CCRIS 2786
  • EC 202-830-0
  • EINECS 202-830-0
  • HSDB 834
  • Kyselina tereftalova
  • Kyselina tereftalova [Czech]
  • NSC 36973
  • p-Benzenedicarboxylic acid
  • p-Carboxybenzoic acid
  • p-Dicarboxybenzene
  • p-Phthalic acid
  • para-Phthalic acid
  • TA 12
  • TA-33MP
  • Tephthol
  • Terephthalic acid
  • UNII-6S7NKZ40BQ
  • WR 16262

Systematic Names

  • 1,4-Benzenedicarboxylic acid
  • Terephthalic acid

Superlist Names

  • 1,4-Benzenedicarboxylic acid
  • Terephthalic acid

Registry Numbers

CAS Registry Number

  • 100-21-0

FDA UNII

  • 6S7NKZ40BQ

Other Registry Numbers

  • 211863-90-0
  • 211863-92-2

System Generated Number

  • 0000100210

Structure Descriptors

InChI

1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey

KKEYFWRCBNTPAC-UHFFFAOYSA-N

Smiles

c1(C(O)=O)ccc(C(O)=O)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 767mg/kg (767mg/kg)   Toxicology and Applied Pharmacology. Vol. 18, Pg. 469, 1971.
mouse LD50 intraperitoneal 1430mg/kg (1430mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 16, Pg. 1655, 1968.
mouse LD50 oral 3200mg/kg (3200mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
rat LD50 oral > 6400mg/kg (6400mg/kg)   Kodak Company Reports. Vol. 21MAY1971,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point >300 deg C   EXP
pKa Dissociation Constant 3.51 (none) 25 EXP
log P (octanol-water) 2 (none)   EXP
Water Solubility 15 mg/L 20 EXP
Henry's Law Constant 3.88E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.75E-13 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.