1-(2-chlorophenyl)ethan-1-one

• ChemBase ID: 69736
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: C(=O)(C)c1c(cccc1)Cl
• Canonical SMILES: CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C8H7ClO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
• InChIKey: ZDOYHCIRUPHUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)ethan-1-one
• IUPAC Traditional name: O-chloroacetophenone
• Synonyms: 1-(2-Chlorophenyl)ethanone; 2-Acetylphenyl Chloride; 2-Chloro-1-acetylbenzene; 2-Chlorophenyl Methyl Ketone; NSC 405474; o-Chloroacetophenone; 2′-Chloroacetophenone; 1-(2-Chlorophenyl)ethanone; 1-(2-Chlorophenyl)ethan-1-one; 2-Acetylchlorobenzene; 2'-Chloroacetophenone; omega-CHLOROACETOPHENONE; 2'-Chloroacetophenone; 2'-氯苯基乙酮; 2'-氯苯乙酮

Database IDs

• CAS Number: 2142-68-9
• EC Number: 218-397-6
• MDL Number: MFCD00000560
• Beilstein Number: 1858916
• PubChem SID: 24851071; 162035461
• PubChem CID: 72864

CALCULATED PROPERTIES

• Acid pKa: 15.599376
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.134938
• LogD (pH = 7.4): 2.134938
• Log P: 2.134938
• Molar Refractivity: 41.2656 cm^3
• Polarizability: 15.943058 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Clear Colourless Liquid
• Boiling Point: 227-230 °C; 227-230°C; 228-229°C
• Flash Point: 197.6 °F; 88°C(190°F); 92 °C; 92°C
• Density: 1.189; 1.19; 1.190 g/mL at 20 °C
• Refractive Index: 1.5435; n20/D 1.544

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Lachrymatory/Toxic; IRRITANT
• RTECS: AM6310000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3416; UN3416
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-36/37; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H227; H302-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3416 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: ClC6H4COCH3

DETAILS

MP Biomedicals - 05206181

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 183709

Packaging
25, 100 g in glass bottle