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Substance Name: 3-Isopropylphenol
RN: 618-45-1
UNII: ERD00478GH
InChIKey: VLJSLTNSFSOYQR-UHFFFAOYSA-N

Molecular Formula

  • C9-H12-O

Molecular Weight

  • 136.193
 
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Names and Synonyms

Name of Substance

  • 3-Isopropylphenol

Synonyms

  • 3-Isopropylphenol
  • 4-06-00-03214 (Beilstein Handbook Reference)
  • AI3-18885
  • BRN 2040880
  • EINECS 210-551-0
  • ISOPROPYLPHENOL, META
  • m-Cumenol
  • m-Isopropylphenol
  • NSC 2209
  • Phenol, 3-(1-methylethyl)-
  • UNII-ERD00478GH

Systematic Names

  • 3-Isopropylhydroxybenzene
  • Phenol, 3-(1-methylethyl)-
  • Phenol, m-isopropyl-

Superlist Name

  • m-Isopropylphenol

Registry Numbers

CAS Registry Number

  • 618-45-1

FDA UNII

  • ERD00478GH

System Generated Number

  • 0000618451

Structure Descriptors

InChI

1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3

InChIKey

VLJSLTNSFSOYQR-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)O)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1630mg/kg (1630mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 46(1), Pg. 94, 1981.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 26 deg C   EXP
Boiling Point 228 deg C   EXP
pKa Dissociation Constant 10.16 (none) 20 EXP
log P (octanol-water) 2.970 (none)   EST
Water Solubility 962 mg/L 25 EST
Henry's Law Constant 1.09E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.15E-11 cm3/molecule-sec 25 EST

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