1,2-Bis(4-methylphenyl)-1,2-ethanedione

HCID 76996

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Basic information

CAS: 3457-48-5
Standard SMILES: Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
Molecular formula: C16H14O2
Average molar mass: 238.28 g/mol
Monoisotopic mass: 238.09937969

Overview

structure given in first source

Names & identifiers

Preferred name: 1,2-Bis(4-methylphenyl)-1,2-ethanedione
IUPAC: 1,2-bis(4-methylphenyl)ethane-1,2-dione
English name: 4,4'-Dimethylbenzil
Molecular formula: C16H14O2
Molecular weight: 238.28

Names & synonyms

4,4'-Dimethylbenzil3457-48-51,2-Bis(4-methylphenyl)-1,2-ethanedione4HZ2Y7K8GZNSC-22505DTXSID60188116RefChem:586066DTXCID90110607222-388-21,2-Di-p-tolylethane-1,2-dione1,2-bis(4-methylphenyl)ethane-1,2-dioneMFCD00008554

Show more names

p-TolilNSC 225054,4’-Dimethylbenzil4,4'-DIMETHYLDIBENZOYLLABOTEST-BB LT001593234,4'-Dimethylbenzil>4,4 '- dimethylbenzoyl4,4'-Dimethylbenzil 97%

Ethanedione, bis(4-methylphenyl)-Di-p-tolylethanedionebis(4-methylphenyl)ethane-1,2-dioneP,p'-dimethylbenzil1,2-Di-p-tolyl-ethane-1,2-dioneBenzil-based compound, 18Ethandione, bis(p-tolyl)-4,4 inverted exclamation mark -Dimethylbenzil

Database identifiers

CAS: 3457-48-5
PubChem CID: 76996
DTXSID: DTXSID60188116
ChEMBL: CHEMBL192625
UNII: 4HZ2Y7K8GZ
EC Number: 222-388-2
Nikkaji: J208.431G

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 273

Experimental & physicochemical properties

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Physicochemical properties

Melting point: 102 · 102-104 °C(lit.)
Boiling point: 211 °C · 211 °C (7 mmHg)
Density: 1.119 · 1.119±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.629 · 1.6290 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
SMILES: C(C1=CC=C(C)C=C1)(=O)C(C1=CC=C(C)C=C1)=O
CAS DataBase Reference: 3457 · 3457-48-5(CAS DataBase Reference)
FDA UNII: 4 HZ2Y7K8GZ · 4HZ2Y7K8GZ
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36/37-26
WGK Germany: 3 · 3
HS Code: 29143990 · 29143990
Storage Class: 11 · 11 - Combustible Solids