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  • Benzeneacetic acid, a-cyclopentyl-a-hydroxy
Name:Benzeneacetic acid, a-cyclopentyl-a-hydroxy
CAS No:427-49-6

PRODUCT DESCRIPTION

【Name】
Benzeneacetic acid, a-cyclopentyl-a-hydroxy-
【Iupac name】
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
【CAS Registry number】
427-49-6
【Synonyms】
Mandelicacid, a-cyclopentyl- (6CI,7CI,8CI)
Mandelic acid, α-cyclopentyl
2-Cyclopentyl-2-hydroxy-2-(phenyl)acetic acid
Cyclopentylphenylglycolic acid
NSC 96637
a-Cyclopentylmandelic acid
Cyclopentyl-hydroxy-phenyl-acetic acid
α-Cyclopentyl-DL-mandelic Acid
【EINECS(EC#)】
207-047-8
【Molecular Formula】
C13H16O3 (Products with the same molecular formula)
【Molecular Weight】
220.27
【Inchi】
InChI=1/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/p-1/t13-/m0/s1
【InChIKey】
IUPAC Standard InChIKey: WFLUEQCOAQCQLP-UHFFFAOYSA-N
【Canonical SMILES】
C1CCC(C1)C(C2=CC=CC=C2)(C(=O)O)O
【MOL File】
427-49-6.mol

Chemical and Physical Properties

【Appearance】
white to yellow crystalline powder
【Density】
1.247 g/cm3
【Melting Point】
147 C
【Boiling Point】
395.6 oC
【Vapour】
5.73E-07mmHg at 25°C
【Flash Point】
207.2 oC
【Computed Properties】
Molecular Weight:220.26434 [g/mol]
Molecular Formula:C13H16O3
XLogP3-AA:2.5
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:220.109944
MonoIsotopic Mass:220.109944
Topological Polar Surface Area:57.5
Heavy Atom Count:16
Formal Charge:0
Complexity:252
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:16

Safety and Handling

【Hazard Codes】
C: Corrosive;
【Risk Statements】
R34
【Safety Statements 】
45-36/37/39-26
【HazardClass】
IRRITANT
【Transport】
HAZARD

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