2-Hydroxy-4-phenylbutyric acid

HCID 193387

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Basic information

CAS: 4263-93-8
Standard SMILES: O=C(O)C(O)CCc1ccccc1
InChIKey: JNJCEALGCZSIGB-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: 2-Hydroxy-4-phenylbutyric acid
IUPAC: 2-hydroxy-4-phenylbutanoic acid
English name: 2-hydroxy-4-phenylbutyric acid
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

4263-93-82-Hydroxy-4-phenylbutyric acid2-HpbaNSC-55316ZSP7I554Q9Benzenebutanoic acid, alpha-hydroxy-RefChem:874282-Hydroxy-4-phenylbutanoic acidBenzenebutanoic acid, a-hydroxy-111611-91-7a-hydroxy phenybutyric acidMFCD03001752

Show more names

JNJCEALGCZSIGB-UHFFFAOYSA-Nα-Hydroxy-benzenebutanoic acidBenzenebutanoic acid, α-hydroxy-3-Benzyl-2-hydroxypropionic acidgamma-Phenyl-alpha-hydroxybutyric acidalpha-Hydroxy-gamma-phenylbutyric acid

4-phenyl-2-hydroxybutanoic acidNSC 55316Benzenebutanoic acid, .alpha.-hydroxy-267013-77-42-Hydroxy-4-phenylbutyrate2-Hydroxy-4-phenylbutanoate2-Hydroxy-4-phenylbutanoicacid2-hydroxy-4-phenyl-butanoic acid

Database identifiers

CAS: 4263-93-8
PubChem CID: 193387
UNII: ZSP7I554Q9
EC Number: 815-221-5
Nikkaji: J429.844F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 105 · 105-106℃ (benzene )
Boiling point: 356.9 · 356.9±22.0 °C(Predicted)
Density: 1.219 · 1.219±0.06 g/cm3(Predicted)
pka: 3.79 · 3.79±0.10(Predicted)
FDA UNII: 7 I554Q9 · ZSP7I554Q9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501