2-cyano-2-cyclohexylideneacetic acid

• ChemBase ID: 301892
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C1CCC(=C(C#N)C(=O)O)CC1
• Canonical SMILES: N#CC(=C1CCCCC1)C(=O)O
• InChI: InChI=1S/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H,11,12)
• InChIKey: KMAMEGWTNNOKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-cyclohexylideneacetic acid
• IUPAC Traditional name: 2-cyano-2-cyclohexylideneacetic acid
• Synonyms: Cyclohexylidenecyanoacetic acid; 环己基烯氰基乙酸

Database IDs

• CAS Number: 37107-50-9
• EC Number: 253-351-9
• MDL Number: MFCD00013799
• Beilstein Number: 1950877

CALCULATED PROPERTIES

• Acid pKa: 2.9303486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.680834
• LogD (pH = 7.4): -1.637516
• Log P: 1.8447822
• Molar Refractivity: 44.3013 cm^3
• Polarizability: 16.717985 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°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: 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: 97%