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Substance Name: 3-Methylcoumarin
RN: 2445-82-1
UNII: 9PCU0P29Z3
InChIKey: VIIIJFZJKFXOGG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H8-O2

Molecular Weight

  • 160.171
 
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Names and Synonyms

Name of Substance

  • 3-Methylcoumarin

Synonyms

  • 3-Methyl-2H-1-benzopyran-2-one
  • 3-Methylcoumarin
  • 5-17-10-00165 (Beilstein Handbook Reference)
  • BRN 0122776
  • EINECS 219-498-8
  • NSC 65664
  • UNII-9PCU0P29Z3

Systematic Names

  • 2H-1-Benzopyran-2-one, 3-methyl- (9CI)
  • 3-Methylcoumarin
  • Coumarin, 3-methyl-

Registry Numbers

CAS Registry Number

  • 2445-82-1

FDA UNII

  • 9PCU0P29Z3

System Generated Number

  • 0002445821

Structure Descriptors

InChI

1S/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3

InChIKey

VIIIJFZJKFXOGG-UHFFFAOYSA-N

Smiles

c12c(oc(=O)c(c1)C)cccc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 316mg/kg (316mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Yakugaku Zasshi. Journal of Pharmacy. Vol. 76, Pg. 186, 1956.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 91 deg C   EXP
Boiling Point 292.5 deg C   EXP
log P (octanol-water) 2.060 (none)   EST
Atmospheric OH Rate Constant 3.24E-11 cm3/molecule-sec 25 EST

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