(4-chlorophenyl)(cyclopropyl)methanone

• ChemBase ID: 151307
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: c1cc(ccc1C(=O)C1CC1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C10H9ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
• InChIKey: OPSFCTBBDIDFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(cyclopropyl)methanone
• IUPAC Traditional name: (4-chlorophenyl)(cyclopropyl)methanone
• Synonyms: 4-Chlorophenyl cyclopropyl ketone; (4-Chlorobenzoyl)cyclopropane; 4-氯苯基环丙基酮; 4-氯苯基环丙基甲酮

Database IDs

• CAS Number: 6640-25-1
• EC Number: 229-655-2
• MDL Number: MFCD00001295
• Beilstein Number: 2044845
• PubChem SID: 24892864; 162245463
• PubChem CID: 81148

CALCULATED PROPERTIES

• Acid pKa: 17.81723
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9147341
• LogD (pH = 7.4): 2.9147341
• Log P: 2.9147341
• Molar Refractivity: 48.6648 cm^3
• Polarizability: 18.883772 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31 °C(lit.); 29-31°C
• Boiling Point: 135-137°C/10mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.160
• Refractive Index: 1.5718; n20/D 1.5718(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: ClC6H4COC3H5

DETAILS

Sigma Aldrich - C64207

Packaging
25 g in glass bottle