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Substance Name: 3-Hydroxy-3-phenyl-1-butyne
RN: 127-66-2
UNII: 4TR9Q57OTG
InChIKey: KSLSOBUAIFEGLT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H10-O

Molecular Weight

  • 146.188
 
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Names and Synonyms

Name of Substance

  • 3-Hydroxy-3-phenyl-1-butyne

Synonyms

  • 2-Phenyl-3-butyn-2-ol
  • 3-Phenyl-butin-1-ol-(3)
  • 3-Phenyl-butin-1-ol-(3) [German]
  • 4-06-00-04073 (Beilstein Handbook Reference)
  • AI3-24433
  • alpha-Ethynyl-alpha-methylbenzenemethanol
  • alpha-Ethynyl-alpha-methylbenzyl alcohol
  • Benzyl alcohol, alpha-ethynyl-alpha-methyl-
  • BRN 1100096
  • EINECS 204-855-2
  • Methylphenylethynylcarbinol
  • NSC 4329
  • UNII-4TR9Q57OTG

Systematic Names

  • 2-Phenylbut-3-yn-2-ol
  • 3-Butyn-2-ol, 2-phenyl-
  • Benzenemethanol, alpha-ethynyl-alpha-methyl-

Registry Numbers

CAS Registry Number

  • 127-66-2

FDA UNII

  • 4TR9Q57OTG

Other Registry Number

  • 131491-51-5

System Generated Number

  • 0000127662

Structure Descriptors

InChI

1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3

InChIKey

KSLSOBUAIFEGLT-UHFFFAOYSA-N

Smiles

O[C@@](C#C)(c1ccccc1)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 620mg/kg (620mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 477, 1954.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 52.3 deg C   EXP
Boiling Point 217.5 deg C   EXP
log P (octanol-water) 1.670 (none)   EST
Atmospheric OH Rate Constant 1.20E-11 cm3/molecule-sec 25 EST

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