Benzenepropanoic acid, alpha-(phenylmethyl)-

HCID 64800

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Basic information

CAS: 618-68-8
Standard SMILES: O=C(O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: RBLAOGBEJPHFHW-UHFFFAOYSA-N
Molecular formula: C16H16O2
Average molar mass: 240.3 g/mol
Monoisotopic mass: 240.11502975

Names & identifiers

Preferred name: Benzenepropanoic acid, alpha-(phenylmethyl)-
IUPAC: 2-benzyl-3-phenylpropanoic acid
English name: α-Benzylhydrocinnamic acid
Molecular formula: C16H16O2
Molecular weight: 240.3

Names & synonyms

618-68-8Dibenzylacetic acidBenzenepropanoic acid, .alpha.-(phenylmethyl)-Hydrocinnamic acid, alpha-benzyl-NSC 6239NSC 109102Benzenepropanoic acid, alpha-(phenylmethyl)-DTXSID6060684RefChem:117699DTXCID00431352-Benzyl-3-phenylpropanoic acidA-BENZYLHYDROCINNAMIC ACID

Show more names

AKOS B023876α-Benzylhydrocinnamic acidALPHA-BENZYLHYDROCINNAMIC ACID2-BENZYL-3-PHENYLPROPANOIC ACID 97%3-phenyl-2-(phenylmethyl)propanoic acidBenzenepropanoic acid, α-(phenylmethyl)-

Racecadotril Impurity MMFCD007964802-Benzyl-3-phenylpropanoicacidNSC6239NSC-6239Hydrocinnamic acid, .alpha.-benzyl-2-benzyl-3-phenylpropionic aciddi-benzylacetic acid

Database identifiers

CAS: 618-68-8
PubChem CID: 64800
DTXSID: DTXSID6060684
ChEMBL: CHEMBL1742271
EC Number: 835-335-9
Nikkaji: J95.565E

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 90 °C · 90°C
Boiling point: 343.02 °C · 343.02°C (rough estimate)
Density: 1.0752 · 1.0752 (rough estimate)
refractive index: 1.629 · 1.6290 (estimate)
storage temp.: 2 · 2-8°C
EPA Substance Registry System: Benzenepropanoic acid, .alpha.-(phenylmethyl)- (618-68-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
TSCA: TSCA listed

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. 2A (100%)；STOT SE 3 (100%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H302
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P