2,3-Diphenylpropionic acid

HCID 18744CAS 3333-15-1

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Basic information

Standard SMILES: O=C(O)C(Cc1ccccc1)c1ccccc1
InChIKey: PCRICPYPVZKEBZ-UHFFFAOYSA-N
Molecular formula: C15H14O2
Average molar mass: 226.27 g/mol
Monoisotopic mass: 226.09937969

Names & identifiers

Preferred name: 2,3-Diphenylpropionic acid
IUPAC: 2,3-diphenylpropanoic acid
English name: 2,3-Diphenylpropionic acid
Molecular formula: C15H14O2
Molecular weight: 226.27

Names & synonyms

2,3-diphenylpropanoic acid2,3-Diphenylpropionic acidEINECS 222-065-6NSC 11135NSC 49DTXSID801311088RefChem:442585DTXCID901740913222-065-63333-15-1MFCD000444052,3-Diphenyl-Propionic Acid

Show more names

BENZYLPHENYL ACETIC ACID2,3-diphenylpropanoicaci2,3-diphenylpropanoicacid2,3-DiphenylpropionicAcid>α-Phenylbenzenepropionic acid2,3-DIPHENYLPROPIONIC ACID 98+%(2S)-2,3-diphenylpropanoic acidBenzenepropanoic acid, α-phenyl-

Maybridge3_003394NSC49Oprea1_3946752,3-diphenyl-propanoic acidSCHEMBL67234NSC-49benzenepropanoic acid, alpha-phenyl-AKOS001584772

Database identifiers

CAS: 3333-15-1
PubChem CID: 18744
DTXSID: DTXSID801311088
EC Number: 222-065-6
Nikkaji: J205.420E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 89 °C · 89°C
Boiling point: 340 °C · 340 °C
Density: 1.161 · 1.161±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 4.18 · 4.18±0.10(Predicted)
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C15H14O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,16,17)
InChIKey: PCRICPYPVZKEBZ-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)(C(=O)O)CC1C=CC=CC=1
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)

Safety data

hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313