1-(3-chlorophenyl)ethan-1-one

• ChemBase ID: 78358
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: O=C(c1cc(ccc1)Cl)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C
• InChI: InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
• InChIKey: UUWJBXKHMMQDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)ethan-1-one
• IUPAC Traditional name: M-chloroacetophenone
• Synonyms: 1-(3-Chlorophenyl)ethan-1-one; 3'-Chloroacetophenone 98+%; 3′-Chloroacetophenone; 1-(3-Chlorophenyl)ethanone; 3'-Chloroacetophenone; 3′-氯苯乙酮; 3'-氯苯乙酮

Database IDs

• CAS Number: 99-02-5
• EC Number: 202-721-8
• MDL Number: MFCD00000593
• Beilstein Number: 636318
• PubChem SID: 162043127; 24853686; 24857361
• PubChem CID: 14933

CALCULATED PROPERTIES

• Acid pKa: 15.949947
• 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: 15.928728 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 227-229 °C(lit.); 227-229°C; 227-229°C
• Flash Point: 105 °C; 105°C; 105°C(221°F); 221 °F
• Density: 1.191; 1.191 g/mL at 25 °C(lit.)
• Refractive Index: 1.5506; n20/D 1.550; n20/D 1.550(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Lachrymatory
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 3416; UN3416
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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); 98%; 98+%
• Grade: purum
• Linear Formula: ClC6H4COCH3

DETAILS

Sigma Aldrich - 288799

Packaging
5, 25 g in glass bottle