1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile

• ChemBase ID: 113044
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: C1(C#N)(c2ccc(cc2)F)CCC(=O)CC1
• Canonical SMILES: N#CC1(CCC(=O)CC1)c1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
• InChIKey: FNWWTNNFZGBMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile
• Synonyms: 1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile; 1-(4-Fluorophenyl)-4-oxocyclohexane-1-carbonitrile; 4-Cyano-4-(4-fluorophenyl)cyclohexanone; 4-氰-4-(4-氟苯基)环己酮

Database IDs

• CAS Number: 56326-98-8
• EC Number: 260-111-7
• MDL Number: MFCD00044815
• PubChem SID: 162098290
• PubChem CID: 91805

CALCULATED PROPERTIES

• Acid pKa: 18.39623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6014078
• LogD (pH = 7.4): 2.6014078
• Log P: 2.6014078
• Molar Refractivity: 58.279 cm^3
• Polarizability: 22.07214 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 98%