2,2-Dichloro-1-(4-methylphenyl)ethanone
Basic information
- CAS
4974-59-8- Standard SMILES
Cc1ccc(C(=O)C(Cl)Cl)cc1- InChIKey
UPIAQBGYLUPFBC-UHFFFAOYSA-N- Molecular formula
- C9H8Cl2O
- Average molar mass
- 203.06 g/mol
- Monoisotopic mass
- 201.9952203
Names & identifiers
- Preferred name
- 2,2-Dichloro-1-(4-methylphenyl)ethanone
- IUPAC
- 2,2-dichloro-1-(4-methylphenyl)ethanone
- English name
- Ethanone, 2,2-dichloro-1-(4-methylphenyl)- (9CI)
- Molecular formula
- C9H8Cl2O
- Molecular weight
- 203.07
Names & synonyms
4974-59-82,2-Dichloro-1-(4-methylphenyl)ethanoneDTXSID20341907RefChem:80972DTXCID402929872,2-Dichloro-1-(p-tolyl)ethanone2,2-dichloro-1-(4-methylphenyl)ethan-1-one2,2-Dichloro-4'-methylacetophenoneMFCD13172989Ethanone, 2,2-dichloro-1-(4-methylphenyl)- (9CI)2,2-Dichloro-1-(p-tolyl)ethan-1-one4-(dichloroacetyl)toluene
Show more names
2，2-dichloro-4'-methylbenzenethyloneEthanone, 2,2-dichloro-1-(4-methylphenyl)-
SCHEMBL7768899CHEMBL4287933UPIAQBGYLUPFBC-UHFFFAOYSA-N2,2-Dichloro-1-p-tolyl-ethanoneAKOS022171602AS-61025DB-0139462,2-Dichloro-1-(4-methylphenyl)ethanone #
Database identifiers
- CAS
4974-59-8- PubChem CID
- 576771
- DTXSID
DTXSID20341907- ChEMBL
CHEMBL4287933- EC Number
- 610-478-8
- Nikkaji
- J502.670I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 54 · 54-56℃
- Boiling point
- 278 ℃ · 278℃
- Density
- 1.266 · 1.266
- Flash point
- 116 ℃ · 116℃
- storage temp.
- 2 · 2-8°C
- InChI
- InChI=1S/C9H8Cl2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3
- InChIKey
- UPIAQBGYLUPFBC-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(C)C=C1)C(Cl)Cl
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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