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Substance Name: Isophthalic acid
RN: 121-91-5
UNII: X35216H9FJ
InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H6-O4

Molecular Weight

  • 166.1314
 
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Names and Synonyms

Name of Substance

  • Isophthalate
  • Isophthalic acid

Synonyms

  • 4-09-00-03292 (Beilstein Handbook Reference)
  • Acide isophtalique
  • Acide isophtalique [French]
  • AI3-16107
  • Benzene-1,3-dicarboxylic acid
  • BRN 1909332
  • CCRIS 8899
  • EC 204-506-4
  • EINECS 204-506-4
  • HSDB 2090
  • IPA
  • Isophthalate
  • Isophthalic acid
  • Kyselina isoftalova
  • Kyselina isoftalova [Czech]
  • m-Benzenedicarboxylic acid
  • m-Phthalic acid
  • NSC 15310
  • UNII-X35216H9FJ

Systematic Names

  • 1,3-Benzenedicarboxylic acid
  • Isophthalic acid

Superlist Name

  • Isophthalic acid

Registry Numbers

CAS Registry Number

  • 121-91-5

FDA UNII

  • X35216H9FJ

Other Registry Numbers

  • 2088100-84-7
  • 55185-18-7

Related Registry Number

  • 10027-33-5 (di-hydrochloride salt)

System Generated Number

  • 0000121915

Structure Descriptors

InChI

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

InChIKey

QQVIHTHCMHWDBS-UHFFFAOYSA-N

Smiles

OC(=O)c1cccc(c1)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 4200mg/kg (4200mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT		 Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 246, Pg. 851, 1958.
rat LD50 oral 10400mg/kg (10400mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 317, 1986.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 347 deg C   EXP
pKa Dissociation Constant 3.7 (none)   EXP
log P (octanol-water) 1.66 (none)   EXP
Water Solubility 130 mg/L 25 EXP
Henry's Law Constant 3.90E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.31E-12 cm3/molecule-sec 25 EST

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