2,2-dichloro-1-phenylethan-1-one

• ChemBase ID: 145605
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: c1ccc(cc1)C(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
• InChIKey: CERJZAHSUZVMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-phenylethan-1-one
• IUPAC Traditional name: 2,2-dichloro-1-phenylethanone
• Synonyms: 2,2-Dichloroacetophenone; Phenacylidene chloride; alpha,alpha-Dichloroacetophenone; 2,2-二氯苯乙酮

Database IDs

• CAS Number: 2648-61-5
• MDL Number: MFCD00000844
• Beilstein Number: 1864186
• PubChem SID: 162239810; 24893839
• PubChem CID: 72870

CALCULATED PROPERTIES

• Acid pKa: 14.5121975
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8124216
• LogD (pH = 7.4): 2.8124216
• Log P: 2.8124216
• Molar Refractivity: 46.4366 cm^3
• Polarizability: 17.762444 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-21 °C(lit.); 20-21°C
• Boiling Point: 132-134 °C/13 mmHg(lit.); 132-134°C/13mm
• Flash Point: >110°C(230°F); 113 °C; 235 °F
• Density: 1.34 g/mL at 25 °C(lit.); 1.340
• Refractive Index: 1.5695; n20/D 1.5686(lit.)

Safety Information

• RTECS: AM7175000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20-36/37/38
• Safety Statements: 26-27-28.1-36/37/39; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H5COCHCl2

DETAILS

Sigma Aldrich - D54850

Packaging
25 g in glass bottle