2,2-Diphenylbutyric acid

ZFTRKIIOOVMXCS-UHFFFAOYSA-N · 2,2-di(phenyl)butanoic acid · α-Ethyl-α-phenylbenzeneacetic acid · Benzeneacetic acid, α-ethyl-α-phenyl-

Identifiers & Physical Properties

CAS No.	4226-57-7
Molecular formula	C16H16O2
Average molar mass	240.3 g/mol
Monoisotopic mass	240.11502975 g/mol
SMILES	CCC(C(=O)O)(c1ccccc1)c1ccccc1
InChIKey	ZFTRKIIOOVMXCS-UHFFFAOYSA-N
PubChem CID	77902
EC No.	224-177-0
DTXSID	DTXSID90195095

XLogP	3.8
Topological polar surface area	37.3
Hydrogen bond donors	1
Hydrogen bond acceptors	2
Rotatable bonds	4
Heavy atoms	18
Formal charge	0
Complexity	255
Endocrine Disruptors	Potential endocrine disrupting compound
Melting point	172-173.5 °C
Boiling point	316.6±9.0 °C(Predicted)
Density	1.123±0.06 g/cm3(Predicted)
pKa (acidity coefficient)	4.78±0.10(Predicted)
FDA UNII	YCD2WX9B79
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H302-H315-H319-H335
GHS precautionary statements	P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

GHS classification	WarningH302 (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 Classes and Categories	Acute Tox. 4 (100%)
Signal word	Warning
GHS pictogram	GHS07
GHS hazard statements	H302-H315-H319-H335
GHS precautionary statements	P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

HuagongsheHuagongshe Chemistry Print Report · For research reference only

HCID 77902Generated: October 27, 2026

ZFTRKIIOOVMXCS-UHFFFAOYSA-N · 2,2-di(phenyl)butanoic acid · α-Ethyl-α-phenylbenzeneacetic acid · Benzeneacetic acid, α-ethyl-α-phenyl-

CAS No.	4226-57-7
Molecular formula	C16H16O2
Average molar mass	240.3 g/mol
Monoisotopic mass	240.11502975 g/mol
SMILES	CCC(C(=O)O)(c1ccccc1)c1ccccc1
InChIKey	ZFTRKIIOOVMXCS-UHFFFAOYSA-N
PubChem CID	77902
EC No.	224-177-0
DTXSID	DTXSID90195095

XLogP	3.8
Topological polar surface area	37.3
Hydrogen bond donors	1
Hydrogen bond acceptors	2
Rotatable bonds	4
Heavy atoms	18
Formal charge	0
Complexity	255
Endocrine Disruptors	Potential endocrine disrupting compound
Melting point	172-173.5 °C
Boiling point	316.6±9.0 °C(Predicted)
Density	1.123±0.06 g/cm3(Predicted)
pKa (acidity coefficient)	4.78±0.10(Predicted)
FDA UNII	YCD2WX9B79
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H302-H315-H319-H335
GHS precautionary statements	P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

GHS classification	WarningH302 (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 Classes and Categories	Acute Tox. 4 (100%)
Signal word	Warning
GHS pictogram	GHS07
GHS hazard statements	H302-H315-H319-H335
GHS precautionary statements	P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501