2,2-Diphenylbutyric acid

HCID 77902

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Basic information

CAS: 4226-57-7
Standard SMILES: CCC(C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: ZFTRKIIOOVMXCS-UHFFFAOYSA-N
Molecular formula: C16H16O2
Average molar mass: 240.3 g/mol
Monoisotopic mass: 240.11502975

Names & identifiers

Preferred name: 2,2-Diphenylbutyric acid
IUPAC: 2,2-diphenylbutanoic acid
English name: 2,2-diphenylbutyric acid
Molecular formula: C16H16O2
Molecular weight: 240.3

Names & synonyms

2,2-Diphenylbutyric acid4226-57-7alpha-Ethyl-alpha-phenylbenzeneacetic acidEINECS 224-177-0DTXSID90195095NSC 62706RefChem:441523DTXCID00117586224-177-02,2-diphenylbutanoic acidMFCD00086155NSC-62706

Show more names

ZFTRKIIOOVMXCS-UHFFFAOYSA-N2,2-di(phenyl)butanoic acidα-Ethyl-α-phenylbenzeneacetic acidα-Ethyl-α-phenylbenzeneacetic acidBenzeneacetic acid, α-ethyl-α-phenyl-

NSC62706AethyldiphenylessigsaureYCD2WX9B79SCHEMBL396913Butyric acid, 2,2-diphenyl-AKOS024323253NS00031144Benzeneacetic acid, alpha-ethyl-alpha-phenyl-

Database identifiers

CAS: 4226-57-7
PubChem CID: 77902
DTXSID: DTXSID90195095
UNII: YCD2WX9B79
EC Number: 224-177-0
Nikkaji: J205.651H

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 255

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 172 · 172-173.5 °C
Boiling point: 316.6 · 316.6±9.0 °C(Predicted)
Density: 1.123 · 1.123±0.06 g/cm3(Predicted)
pka: 4.78 · 4.78±0.10(Predicted)
FDA UNII: 2 WX9B79 · YCD2WX9B79
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 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. 4 (100%)

Safety data

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