3-Phenyllactic acid, (S)-

HCID 444718

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Basic information

CAS: 20312-36-1
Standard SMILES: O=C(O)[C@@H](O)Cc1ccccc1
InChIKey: VOXXWSYKYCBWHO-QMMMGPOBSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Overview

(S)-3-phenyllactic acid is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.

Names & identifiers

Preferred name: 3-Phenyllactic acid, (S)-
IUPAC: (2S)-2-hydroxy-3-phenylpropanoic acid

Names & synonyms

20312-36-1L-(-)-3-Phenyllactic acid(2S)-2-hydroxy-3-phenylpropanoic acid(S)-3-phenyllactic acidL-beta-Phenyllactic acidL-Phenyllactic acidALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACIDKW7SNV9X8B(-)-3-Phenyllactic acid3-Phenyllactic acid, (S)-Lactic acid, 3-phenyl-, (S)-EINECS 243-726-5

Show more names

CHEBI:43065DTXSID801342710Benzenepropanoic acid, .alpha.-hydroxy-, (.alpha.S)-RefChem:504951DTXCID101771689BENZENEPROPANOIC ACID, ALPHA-HYDROXY-, (ALPHAS)-243-726-5(S)-2-Hydroxy-3-phenylpropanoic acid

Database identifiers

CAS: 20312-36-1、7326-19-4
PubChem CID: 444718
DTXSID: DTXSID801342710
ChEBI: CHEBI:43065
UNII: KW7SNV9X8B
EC Number: 243-726-5
Nikkaji: J9.307F

Properties

Computed structural propertiesFilling in

XLogP: 1.1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.184

Melting Point122-124 °C

Physical DescriptionSolid

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationBenzenepropanoic acid, .alpha.-hydroxy-, (.alpha.S)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2A (50%)