ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate

• ChemBase ID: 297300
• Molecular Formular: C9H13FO3
• Molecular Mass: 188.1961232
• Monoisotopic Mass: 188.0848725
• SMILES: CCOC(=O)C1(CCCCC1=O)F
• Canonical SMILES: CCOC(=O)C1(F)CCCCC1=O
• InChI: InChI=1S/C9H13FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h2-6H2,1H3
• InChIKey: WBRNDLRGLOAFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
• Synonyms: 1-Fluoro-2-oxocyclohexanecarboxylic acid ethyl ester; Ethyl 1-fluoro-2-oxocyclohexanecarboxylate

Database IDs

• CAS Number: 1578-70-7
• MDL Number: MFCD01076477
• PubChem SID: 180682831
• PubChem CID: 10921276

CALCULATED PROPERTIES

• Acid pKa: 17.38552
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8692418
• LogD (pH = 7.4): 1.8692418
• Log P: 1.8692418
• Molar Refractivity: 43.7647 cm^3
• Polarizability: 17.248413 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/0.35mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%