CAS 3480-87-3 3-Hydroxy-3-phenylpropanoic acid (HCID 92959)

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Basic information

CAS: 3480-87-3
Standard SMILES: O=C(O)CC(O)c1ccccc1
InChIKey: AYOLELPCNDVZKZ-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Overview

3-hydroxy-3-phenylpropionic acid is a 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group. It is a monocarboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a 3-phenylpropionic acid. It is a conjugate acid of a 3-hydroxy-3-phenylpropionate.

Names & identifiers

Preferred name: 3-Hydroxy-3-phenylpropanoic acid
IUPAC: 3-hydroxy-3-phenylpropanoic acid
English name: 3-Hydroxy-3-phenyl-propionic acid
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

3-Hydroxy-3-phenylpropanoic acidRefChem:502380805-848-23480-87-33-Hydroxy-3-phenylpropionic acid3-hydroxy-3-phenyl-propionic acidbeta-Hydroxyphenylpropionic acidMFCD00137907Benzenepropanoic acid, beta-hydroxy-NSC 16256NSC 120422S2W4LWS09C

Show more names

3-Hydroxy-3-phenyLβ-Phenylhydracrylic acidβ-Hydroxybenzenepropanoic acid3-Phenyl-3-hydroxypropanoic acidBenzenepropanoic acid, β-hydroxy-3-Hydroxy-3-phenylpropionicAcid>

NSC-16256NSC-1204223-HYDROXY-3-PHENYL-PROPANOIC ACIDbeta-Phenylhydracrylic acidUNII-S2W4LWS09COprea1_612432beta-Hydroxybenzenepropanoic acidSCHEMBL186610

Database identifiers

CAS: 3480-87-3
PubChem CID: 92959
DTXSID: DTXSID70901075
ChEBI: CHEBI:19929

Properties

Computed structural properties

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

Physicochemical properties

Melting point: 115 · 115-118℃
Boiling point: 329 ℃ · 329℃
Density: 1.262 · 1.262
Flash point: 167 ℃ · 167℃
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 1 · pK1:4.40 (25°C)
color: White to Light yellow
FDA UNII: 2 W4LWS09C · S2W4LWS09C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HS Code: 2918199890 · 2918199890

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

hs_code: 2918199890
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313