Diphenylacetaldehyde

HCID 13696

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 947-91-1
Standard SMILES: O=CC(c1ccccc1)c1ccccc1
InChIKey: HLLGFGBLKOIZOM-UHFFFAOYSA-N
Molecular formula: C14H12O
Average molar mass: 196.24 g/mol
Monoisotopic mass: 196.088815

Overview

structure in first source

Names & identifiers

Preferred name: Diphenylacetaldehyde
IUPAC: 2,2-diphenylacetaldehyde
English name: Diphenylacetaldehyde
Molecular formula: C14H12O
Molecular weight: 196.25

Names & synonyms

DIPHENYLACETALDEHYDE2,2-Diphenylacetaldehyde947-91-1Acetaldehyde, diphenyl-AI3-20753GMF2B8R7DDNSC-21645DTXSID80241575DPAA cpdRefChem:134659DTXCID10164066213-433-7

Show more names

Diphenylethanaldiphenyl-acetaldehydBiphenylacetaldehyde2,2-di(phenyl)ethanalDiphenylacetaldehyde>Diphenylacetaldehyde,97%

Diphenylketenalpha-PhenylbenzeneacetaldehydeMFCD00006972DIPHENYL-ACETALDEHYDEBenzeneacetaldehyde, .alpha.-phenyl-NSC 21645diphenylacetoaldehydeBenzeneacetaldehyde, alpha-phenyl-

Database identifiers

CAS: 947-91-1
PubChem CID: 13696
DTXSID: DTXSID80241575
ChEMBL: CHEMBL4460620
UNII: GMF2B8R7DD
EC Number: 213-433-7
Nikkaji: J54.039K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 170

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 50 °C · 50 °C
Boiling point: 315 °C · 315 °C (lit.)
Density: 1.106 g/mL · 1.106 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.589(lit.)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: Liquid
color: Colorless to yellow
BRN: 1424292 · 1424292
InChI: 1S/C14H12O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H
InChIKey: HLLGFGBLKOIZOM-UHFFFAOYSA-N
SMILES: O=CC(c1ccccc1)c2ccccc2
CAS DataBase Reference: 947 · 947-91-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 2 B8R7DD · GMF2B8R7DD
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
RTECS: 2827500 · AB2827500
F: 10 · 10
HS Code: 29122990 · 29122990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
rtecs: AB2827500
hs_code: 29122990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P271-P261-P280

Chemistry & industry

Applications

UsesDiphenylacetaldehyde is used in the synthesis of vinylindoles via condensation reaction. It is also used in the process of the olefination of aldehydes with ethanol diazoacetate.