2-chloro-1-phenylethan-1-one

• ChemBase ID: 77831
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: ClCC(=O)c1ccccc1
• Canonical SMILES: ClCC(=O)c1ccccc1
• InChI: InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: IMACFCSSMIZSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-phenylethan-1-one
• IUPAC Traditional name: phenacyl chloride
• Synonyms: 2-Chloroacetophenone; 2-Chloro-1-phenylethan-1-one; Phenacyl chloride; ω-Chloroacetophenone; Phenacyl chloride; 2-Chloroacetophenone; alpha-Chloroacetophenone; 2-Chloroacetophenone; 2-chloro-1-phenylethanone; 2-氯苯乙酮

Database IDs

• CAS Number: 4638-79-3; 532-27-4
• EC Number: 208-531-1
• MDL Number: MFCD00000933
• Beilstein Number: 507950
• Merck Index: 142115
• PubChem SID: 24887196; 162042684; 24892454
• PubChem CID: 10757
• CHEMBL: 105712
• Chemspider ID: 10303
• Wikipedia Title: Phenacyl_chloride

CALCULATED PROPERTIES

• Acid pKa: 15.370268
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.068237
• LogD (pH = 7.4): 2.068237
• Log P: 2.068237
• Molar Refractivity: 41.214 cm^3
• Polarizability: 15.882851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Melting Point: 52-56°C; 53-56 °C; 54 - 56°C; 54 - 56°C; 54-56 °C(lit.); 54-56°C
• Boiling Point: 243-244°C; 244.5°C; 244-245 °C(lit.); 244-245°C
• Flash Point: 118°C(244°F); 88 °C
• Density: 1.324; 1.324 g/cm^3; 1.324 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 1.694

Safety Information

• Storage Warning: Moisture Sensitive; Very Toxic/Lachrymatory/Store under Argon
• RTECS: AM6300000
• European Hazard Symbols: Toxic (T)
• UN Number: 1693; UN1697
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-36/37/38-42/43; 23/25-37/38-41
• Safety Statements: 22-26-36/37/39-45; 9-20-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  1

  3

  0
• GHS Hazard statements: H300-H311 + H331-H315-H318-H334-H335; H300-H330-H315-H335-H318
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P264-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1693 6.1/PG 2

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: C6H5COCH2Cl

DETAILS

Sigma Aldrich - C19686

Packaging
100, 500 g in glass bottle