(3,4-dichlorophenyl)(phenyl)methanone

• ChemBase ID: 295866
• Molecular Formular: C13H8Cl2O
• Molecular Mass: 251.10802
• Monoisotopic Mass: 249.99522024
• SMILES: c1ccc(cc1)C(=O)c1ccc(c(c1)Cl)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)c1ccccc1
• InChI: InChI=1S/C13H8Cl2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H
• InChIKey: LLUPHTAYNHAVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichlorophenyl)(phenyl)methanone
• IUPAC Traditional name: (3,4-dichlorophenyl)(phenyl)methanone
• Synonyms: 3,4-Dichlorobenzophenone; (3,4-Dichlorophenyl)(phenyl)Methanone; 3,4-二氯苯甲酮

Database IDs

• CAS Number: 6284-79-3
• EC Number: 228-509-5
• MDL Number: MFCD00000552
• Beilstein Number: 2105069
• PubChem SID: 180681397
• PubChem CID: 80494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6406884
• LogD (pH = 7.4): 4.6406884
• Log P: 4.6406884
• Molar Refractivity: 66.2431 cm^3
• Polarizability: 25.741373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%; 99%