CAS 3901-04-0 2-Phenyl-2-(2,4,6-trimethylphenyl)acetic acid (HCID 231201)

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Basic information

CAS: 3901-04-0
Standard SMILES: Cc1cc(C)c(C(C(=O)O)c2ccccc2)c(C)c1
InChIKey: RYZVPLVIQGWEIJ-UHFFFAOYSA-N
Molecular formula: C17H18O2
Average molar mass: 254.32 g/mol
Monoisotopic mass: 254.13067982

Overview

See also: Phenyl-(2,4,6-trimethyl-phenyl)-acetic acid (annotation moved to).

Names & identifiers

Preferred name: 2-Phenyl-2-(2,4,6-trimethylphenyl)acetic acid
IUPAC: 2-phenyl-2-(2,4,6-trimethylphenyl)acetic acid
English name: 2-phenyl-2-(2,4,6-trimethylphenyl)acetic acid
Molecular formula: C17H18O2
Molecular weight: 254.33

Names & synonyms

3901-04-02-phenyl-2-(2,4,6-trimethylphenyl)acetic acidmesityl(phenyl)acetic acidBenzeneacetic acid,2,4,6-trimethyl-a-phenyl-phenyl(2,4,6-trimethylphenyl)acetic acidNSC26927mesityl(phenyl) acetic acidOprea1_133037SCHEMBL4776740DTXSID30902245RYZVPLVIQGWEIJ-UHFFFAOYSA-NNSC-26927

Show more names

PHENYL-(2,4,6-TRIMETHYL-PHENYL)-ACETIC ACIDBenzeneacetic acid, 2,4,6-trimethyl-α-phenyl-

AKOS022507248DS-006825AG-207/31086003

Database identifiers

CAS: 3901-04-0
PubChem CID: 231201
DTXSID: DTXSID30902245
Nikkaji: J1.443.716I

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 294

Physicochemical properties

Melting point: 173 °C · 173 °C
Boiling point: 354.2 · 354.2±9.0 °C(Predicted)
Density: 1.107 · 1.107±0.06 g/cm3(Predicted)
pka: 4.85 · 4.85±0.10(Predicted)
Symbol(GHS): 9 · GHS09,GHS06
Signal word: Danger
Hazard statements: 319 · H319-H301-H400
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS09,GHS06
Hazard statements: H319-H301-H400
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501