ethyl 4,4-difluorocyclohexane-1-carboxylate

• ChemBase ID: 13755
• Molecular Formular: C9H14F2O2
• Molecular Mass: 192.2030664
• Monoisotopic Mass: 192.09618613
• SMILES: C1(CCC(CC1)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCC(CC1)(F)F
• InChI: InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3
• InChIKey: HZZDWLBBNSDYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-difluorocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 4,4-difluorocyclohexane-1-carboxylate
• Synonyms: 4,4-Difluorocyclohexanecarboxylic acid ethyl ester; Ethyl 4,4-difluorocyclohexanecarboxylate; 4,4-Difluoro-1-(ethoxycarbonyl)cyclohexane; Ethyl 4,4-difluorocyclohexane-1-carboxylate; Ethyl 4,4-difluorocyclohexanecarboxylate; 4,4-二氟环己基甲酸乙酯

Database IDs

• CAS Number: 178312-47-5
• MDL Number: MFCD03788494
• PubChem SID: 160977062
• PubChem CID: 2779138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8797147
• LogD (pH = 7.4): 1.8797147
• Log P: 1.8797147
• Molar Refractivity: 43.9594 cm^3
• Polarizability: 16.93202 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/8mm; 84-86°C/8mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 97+%