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Substance Name: Phthalide
RN: 87-41-2
UNII: 8VV922U86J
InChIKey: WNZQDUSMALZDQF-UHFFFAOYSA-N

Molecular Formula

  • C8-H6-O2

Molecular Weight

  • 134.1334
 
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Names and Synonyms

Name of Substance

  • Phthalide

Synonyms

  • 1(3H)-Isobenzofuranone
  • 1-Phthalanone
  • 2-Hydroxymethylbenzoic acid, gamma-lactone
  • 5-17-10-00007 (Beilstein Handbook Reference)
  • AI3-05785
  • BRN 0114632
  • CCRIS 3598
  • EC 201-744-0
  • EINECS 201-744-0
  • NSC 1469
  • Phthalide
  • Phthalolactone
  • UNII-8VV922U86J

Systematic Names

  • 1(3H)-Isobenzofuranone
  • Phthalide

Registry Numbers

CAS Registry Number

  • 87-41-2

FDA UNII

  • 8VV922U86J

Other Registry Number

  • 1135443-46-7

System Generated Number

  • 0000087412

Structure Descriptors

InChI

1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

InChIKey

WNZQDUSMALZDQF-UHFFFAOYSA-N

Smiles

c12c(cccc2)COC1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD intraperitoneal > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 25, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 75 deg C   EXP
Boiling Point 290 deg C   EXP
log P (octanol-water) 0.8 (none)   EXP
Water Solubility 1.84E+04 mg/L 25 EST
Henry's Law Constant 1.27E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.52E-12 cm3/molecule-sec 25 EST

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