2-chloro-1,2-diphenylethan-1-one

• ChemBase ID: 156730
• Molecular Formular: C14H11ClO
• Molecular Mass: 230.68954
• Monoisotopic Mass: 230.04984265
• SMILES: c1ccc(cc1)C(C(=O)c1ccccc1)Cl
• Canonical SMILES: ClC(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11ClO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H
• InChIKey: RXDYOLRABMJTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-chloro-1,2-diphenylethanone
• Synonyms: alpha-Chlorodeoxybenzoin; ω-Chloro-ω-phenylacetophenone; 2-Chloro-2-phenylacetophenone; Desyl chloride; 2-chloro-1,2-diphenylethan-1-one; 2-氯-2-苯基苯乙酮; 2-氯-1,2-二苯基乙酮; 2-氯-2-苯基苯乙酮; 二苯氯乙酮

Database IDs

• CAS Number: 447-31-4
• EC Number: 207-181-7
• MDL Number: MFCD00000858
• Beilstein Number: 744474
• PubChem SID: 162250867
• PubChem CID: 95343

CALCULATED PROPERTIES

• Acid pKa: 14.523658
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0046663
• LogD (pH = 7.4): 4.0046663
• Log P: 4.0046663
• Molar Refractivity: 65.5719 cm^3
• Polarizability: 25.473856 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C; 62-63 °C(lit.); 64-68 °C; 64-69°C
• Hydrophobicity(logP): 3.662

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: AM6825000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-37
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥90% (AT); 95%; 98%
• Grade: technical
• Linear Formula: C6H5CH(Cl)COC6H5