(S)-Atrolactic acid

HCID 445144CAS 13113-71-8

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Basic information

Standard SMILES: C[C@@](O)(C(=O)O)c1ccccc1
InChIKey: NWCHELUCVWSRRS-VIFPVBQESA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: (S)-Atrolactic acid
IUPAC: (2S)-2-hydroxy-2-phenylpropanoic acid
English name: (S)-(+)-2-HYDROXY-2-PHENYLPROPIONIC ACID
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

(s)-atrolactic acid(2S)-2-hydroxy-2-phenylpropanoic acidAtrolactic acid, (+)-UNII-22Y6G519RU(S)-(+)-alpha-Methylmandelic acidCHEBI:40741Benzeneacetic acid, alpha-hydroxy-alpha-methyl-, (alphaS)-(S)-(+)-.ALPHA.-METHYLMANDELIC ACIDBENZENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-METHYL-, (.ALPHA.S)-RefChem:7046313113-71-8(S)-(+)-2-HYDROXY-2-PHENYLPROPIONIC ACID

Show more names

(+)-Atrolactate(S)-(+)-Atrolacticacid(S)-(+)-2-Phenyllacticacid(+)-α-Methyl-L-mandelic acid[S,(+)]-α-Hydroxyhydratropic acid(S)-2-HYDROXY-2-METHYLBENZENEACETIC ACID(S)-(+)-2-Hydroxy-2-phenylpropionic acid,99%

(S)-2-hydroxy-2-phenylpropanoic acid(S)-2-Phenyllactic acid(S)-(+)-ATROLACTIC ACIDMFCD00067700(S)-2-hydroxy-2-phenylpropionic acidATROLACTIC ACID (2-PHENYL-LACTIC ACID)22Y6G519RU(2S)-2-Hydroxy-2-phenyl-propanoic acid

Database identifiers

CAS: 13113-71-8
PubChem CID: 445144
ChEBI: CHEBI:40741
UNII: 22Y6G519RU
EC Number: 977-222-8
Nikkaji: J74.192B

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 112 · 112-115 °C
Boiling point: 254.38 °C · 254.38°C (rough estimate)
Density: 1.1708 · 1.1708 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
pka: 3.53 · 3.53±0.25(Predicted)
BRN: 2208529 · 2208529
CAS DataBase Reference: 13113 · 13113-71-8
FDA UNII: 22 Y6G519RU · 22Y6G519RU
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 24 · 24/25-26

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.