Methyl alpha-phenylbenzeneacetate

HCID 77019CAS 3469-00-9

Substructure search Find similar structures

Basic information

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

Names & identifiers

Preferred name: Methyl alpha-phenylbenzeneacetate
IUPAC: methyl 2,2-diphenylacetate
English name: Methyl diphenylacetate
Molecular formula: C15H14O2
Molecular weight: 226.27

Names & synonyms

Methyl diphenylacetate3469-00-9NSC-279124H8021R61UNSC-120416DTXSID80188239Methyl alpha-phenylbenzeneacetateRefChem:1089539DTXCID60110730222-431-5methyl 2,2-diphenylacetateDiphenylacetic acid, methyl ester

Show more names

RARECHEM AL BF 0122LABOTEST-BB LT00160162Methyldiphenylacetate98%MethylDiphenylacetate>Methyldiphenylacetate 98%Methyl α-phenylbenzeneacetateDIPHENYLACETIC ACID METHYL ESTER

Acetic acid, diphenyl-, methyl esterMFCD00025869Methyl 2,2-di(phenyl)ethanoate(C6H5)2CHCOOCH3Benzeneacetic acid, .alpha.-phenyl-, methyl esterMethyl 2,2-diphenylacetate; Methyl diphenylacetateSR-01000195348-1METHYLDIPHENYLACETATE

Database identifiers

CAS: 3469-00-9
PubChem CID: 77019
DTXSID: DTXSID80188239
UNII: 4H8021R61U
EC Number: 222-431-5
Nikkaji: J121.277J

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 219

Experimental & physicochemical properties

Kovats Retention Index1740；1775

Physicochemical properties

Melting point: 59 · 59-62 °C (lit.)
Boiling point: 136 · 136-141 °C(Press: 0.8 Torr)
Density: 1.097 · 1.097±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in methanol.
form: powder to crystal
color: White to Light yellow to Light orange
InChI: 1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
InChIKey: AORIUCNKPVHMTN-UHFFFAOYSA-N
SMILES: COC(=O)C(c1ccccc1)c2ccccc2
CAS DataBase Reference: 3469 · 3469-00-9(CAS DataBase Reference)
FDA UNII: 4 H8021R61U · 4H8021R61U
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 2916.39 · 2916.39.7900
Storage Class: 11 · 11 - Combustible Solids