cyclopropyl(4-fluorophenyl)methanone

• ChemBase ID: 11886
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: Fc1ccc(cc1)C(=O)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
• InChIKey: MHKHJIJXMVHRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-fluorophenyl)methanone
• IUPAC Traditional name: cyclopropyl(4-fluorophenyl)methanone
• Synonyms: Cyclopropyl 4-fluorophenyl ketone; Cyclopropyl 4-fluorophenyl ketone; Cyclopropyl 4-fluorophenyl ketone; (4-Fluorobenzoyl)cyclopropane; Cyclopropyl(4-fluorophenyl)methanone 98%; cyclopropyl(4-fluorophenyl)methanone; 环丙基-4-氟苯基酮; 环丙基4-氟苯基酮

Database IDs

• CAS Number: 772-31-6
• EC Number: 212-247-3
• MDL Number: MFCD00013728
• Beilstein Number: 2044844
• PubChem SID: 24892377; 160975193
• PubChem CID: 69876

CALCULATED PROPERTIES

• Acid pKa: 17.910715
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4533916
• LogD (pH = 7.4): 2.4533916
• Log P: 2.4533916
• Molar Refractivity: 44.0764 cm^3
• Polarizability: 16.680199 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120 °C/13 mmHg(lit.); 119-120°C/13mm; 119-120°C/13mm
• Flash Point: 100 °C; 100°C; 100°C(212°F); 212 °F
• Density: 1.144; 1.144 g/mL at 25 °C(lit.); 1.1440
• Refractive Index: 1.532; 1.5320; n20/D 1.532(lit.)
• Hydrophobicity(logP): 2.154

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: FC6H4COC3H5

DETAILS

Sigma Aldrich - C119008

Packaging
5 g in glass bottle