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Substance Name: 3-Thiophenecarboxylic acid
RN: 88-13-1
UNII: 6V3012Q6BE
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C5-H4-O2-S

Molecular Weight

  • 128.151
 
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Names and Synonyms

Name of Substance

  • 3-Thiophenecarboxylic acid

Synonyms

  • 3-Thenoic acid
  • 3-Thienylcarboxylic acid
  • 5-18-06-00199 (Beilstein Handbook Reference)
  • beta-Thiophenecarboxylic acid
  • beta-Thiophenic acid
  • BRN 0001994
  • EINECS 201-802-5
  • NSC 66314
  • UNII-6V3012Q6BE

Systematic Names

  • 3-Thenoic acid
  • 3-Thiophenecarboxylic acid

Registry Numbers

CAS Registry Number

  • 88-13-1

FDA UNII

  • 6V3012Q6BE

System Generated Number

  • 0000088131

Structure Descriptors

InChI

1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

InChIKey

YNVOMSDITJMNET-UHFFFAOYSA-N

Smiles

c1(C(O)=O)ccsc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 6gm/kg (6000mg/kg)   Therapie. Vol. 26, Pg. 831, 1971.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 138 deg C   EXP
log P (octanol-water) 1.5 (none)   EXP
Water Solubility 4300 mg/L 25 EXP
Vapor Pressure 7.80E-03 mm Hg 25 EST
Henry's Law Constant 5.89E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.05E-12 cm3/molecule-sec 25 EST

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