1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-

HCID 18946

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Basic information

CAS: 3457-46-3
Standard SMILES: O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Molecular formula: C14H8Cl2O2
Average molar mass: 279.1 g/mol
Monoisotopic mass: 277.99013486

Names & identifiers

Preferred name: 1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-
IUPAC: 1,2-bis(4-chlorophenyl)ethane-1,2-dione
English name: 4,4'-Dichlorobenzil
Molecular formula: C14H8Cl2O2
Molecular weight: 279.12

Names & synonyms

4,4'-Dichlorobenzil3457-46-3BIS(4-CHLOROPHENYL)ETHANEDIONE4,4'-DichlorodibenzoylEthanedione, bis(4-chlorophenyl)-Bis(p-chlorophenyl)ethanedioneBenzil, 4,4'-dichloro-NSC 274EINECS 222-387-7AI3-15871DTXSID40630381,2-Ethanedione, 1,2-bis(4-chlorophenyl)-

Show more names

p,p'-Dichlorobenzil4,4'-Dichlorobibenzoyl4,4'-Dichlorobenzil>4,4'-DichlorodibenzoylDi(4-chlorophenyl) diketoneBis(4-chlorophenyl) diketone

RefChem:412057DTXCID1038874222-387-71,2-bis(4-chlorophenyl)ethane-1,2-dionebis(4-chlorophenyl)ethane-1,2-dione88372-92-3MFCD000186851,2-bis(4-chlorophenyl)-1,2-ethanedione

Database identifiers

CAS: 3457-46-3
PubChem CID: 18946
DTXSID: DTXSID4063038
ChEMBL: CHEMBL192139
EC Number: 222-387-7
Nikkaji: J41.458A

Properties

Computed structural properties

XLogP: 4.6
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: 282

Physicochemical properties

Melting point: 194 · 194-197°C
Boiling point: 220 °C/3mmHg · 220°C/3mmHg(lit.)
Density: 1.366 · 1.366±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: Light yellow to Yellow to Orange
λmax: 272 nm · 272nm(EtOH)(lit.)
InChI: InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Cl)C=C1)(=O)C(C1=CC=C(Cl)C=C1)=O
CAS DataBase Reference: 3457 · 3457-46-3(CAS DataBase Reference)
NIST Chemistry Reference: P-p'-dichloro-benzil(3457-46-3)
EPA Substance Registry System: 4 · 4,4'-Dichlorobenzil (3457-46-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xn
TSCA: TSCA listed
HS Code: 2917.39 · 2917.39.7000

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.