1,3-Diacetylbenzene

HCID 23229

Notes Reactions

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Basic information

CAS: 6781-42-6
Standard SMILES: CC(=O)c1cccc(C(C)=O)c1
InChIKey: VCHOFVSNWYPAEF-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Names & identifiers

Preferred name: 1,3-Diacetylbenzene
IUPAC: 1-(3-acetylphenyl)ethanone
English name: 1,3-DIACETYLBENZENE
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

1,3-DIACETYLBENZENE6781-42-6Benzene-1,3-bis(acetyl)DTXSID80218060RefChem:1052783DTXCID00140551229-842-91,1'-(1,3-phenylene)diethanone1-(3-acetylphenyl)ethanonem-DiacetylbenzeneEthanone, 1,1'-(1,3-phenylene)bis-MFCD00008740

Show more names

1,3-DiacetyL1,3-Diacetytlbenzene3'-Acetylacetophenone1,3-Diacetylbenzene>1,3-Diacetylbenzene,97%

m-diacetyl benzeneEINECS 229-842-93-CH3CO-C6H4-COCH3AKOS004900787M-acetylacetophenonem-Acetyl acetophenone1-(3-Acetylphenyl)ethan-1-onemeta-diacetylbenzene

Database identifiers

CAS: 6781-42-6
PubChem CID: 23229
DTXSID: DTXSID80218060
EC Number: 229-842-9
Nikkaji: J81.272B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 176

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.43

Physicochemical properties

Melting point: 28 · 28-32 °C (lit.)
Boiling point: 150 · 150-155 °C/15 mmHg (lit.)
Density: 1.0613 · 1.0613 (rough estimate)
refractive index: 1.5485 · 1.5485-1.5505
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Soluble in ethanol, benzene, chloroform.
form: Liquid After Melting
color: Clear slightly yellow
BRN: 2042511 · 2042511
InChI: InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3
InChIKey: VCHOFVSNWYPAEF-UHFFFAOYSA-N
SMILES: C1(C(=O)C)=CC=CC(C(=O)C)=C1
CAS DataBase Reference: 6781 · 6781-42-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 29143990 · 29143990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29143990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses1,3-Diacetylbenzene was used in the preparation of polyhydroxylated analogs. It is an important raw material and intermediates in organic synthesis.

General Description1,3-Diacetylbenzene is an δ-diketone. It induces neuropathological changes in the rodent central and peripheral nervous systems.