1-(4-chlorophenyl)ethan-1-one

• ChemBase ID: 109209
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: CC(=O)c1ccc(Cl)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• InChIKey: BUZYGTVTZYSBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 4-chloroacetophenone
• Synonyms: P-CHLOROACETOPHENONE; 1-(4-chlorophenyl)ethanone; 4′-Chloroacetophenone; 4'-Chloroacetophenone; 对氯苯乙酮; 4'-氯苯乙酮

Database IDs

• CAS Number: 99-91-2
• EC Number: 202-800-7
• MDL Number: MFCD00000624
• Beilstein Number: 386014
• Merck Index: 142116
• PubChem SID: 24892455; 24853689; 162096097
• PubChem CID: 7467

CALCULATED PROPERTIES

• Acid pKa: 16.056456
• 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: 15.931001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-18 °C(lit.); 17-20°C
• Boiling Point: 230-232°C; 232 °C(lit.)
• Flash Point: 194 °F; 90 °C; 90°C(194°F)
• Density: 1.190; 1.192 g/mL at 25 °C(lit.)
• Refractive Index: 1.5550; n20/D 1.554(lit.); n20/D 1.555
• Vapor Pressure: 8 mmHg ( 90 °C)

Safety Information

• RTECS: KM5600000
• European Hazard Symbols: Toxic (T); Highly toxic (T+)
• UN Number: 3416; UN3416
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-23-36/37/38; 22-26-37/38-41
• Safety Statements: 26-28-36/37/39-45; 9-23-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H330-H335; H330-H302-H315-H319-H335-H227
• GHS Precautionary statements: P210-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-P305 + P351 + P338-P310
• 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: ≥95.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: ClC6H4COCH3

DETAILS

MP Biomedicals - 05210228

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C19708

Packaging
5, 100, 500 g in glass bottle