Atrolactic acid

HCID 1303

Notes Reactions

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Basic information

CAS: 4607-38-9
Standard SMILES: CC(O)(C(=O)O)c1ccccc1
InChIKey: NWCHELUCVWSRRS-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Atrolactic acid
IUPAC: 2-hydroxy-2-phenylpropanoic acid
English name: 2-(2-Hydroxyphenyl)propionic acid
Molecular formula: C9H10O3
Molecular weight: 166.18

Names & synonyms

2-Hydroxy-2-phenylpropanoic acidAtrolactic acid515-30-02-Phenyllactic acid2-Hydroxy-2-phenylpropionic acidalpha-Methylmandelic acidDL-alpha-Phenyllactic acidalpha-Hydroxy-alpha-phenylpropionic acid3709C1T8IFHydroxyphenylpropionic acidNSC-128998NSC-401846

Show more names

atrolacticaciatrolactinic aciddl-Atrolactic acidA-PHENYLLACTIC ACIDalpha-Phenyllactic acid2-hydroxyhydratropic acidα-Hydroxyhydratropic acidAtrolatic acid hemihydrate

CHEBI:50392DTXSID10862090Benzeneacetic acid, alpha-hydroxy-alpha-methyl-hydroxymethylmandelic acidRefChem:115519DTXCID60810905208-196-1225-014-6

Database identifiers

CAS: 4607-38-9、515-30-0
PubChem CID: 1303
DTXSID: DTXSID10862090
ChEBI: CHEBI:50392
UNII: 3709C1T8IF
EC Number: 208-196-1、225-014-6
Nikkaji: J6.293F

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

Experimental & physicochemical properties

Collision Cross Section134.36 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physicochemical properties

Melting point: 88 °C · 88 °C
Boiling point: 234.38 °C · 234.38°C (rough estimate)
Density: 1.1097 · 1.1097 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 1 · pK1:3.532 (25°C)
color: White to Light yellow
Merck: 14 · 14,873
BRN: 2208528 · 2208528
CAS DataBase Reference: 515 · 515-30-0(CAS DataBase Reference)
FDA UNII: 3709 C1T8IF · 3709C1T8IF
EPA Substance Registry System: Benzeneacetic acid, .alpha.-hydroxy-.alpha.-methyl- (515-30-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2918.19 · 2918.19.3100

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.