1-cyanocyclobutane-1-carboxylic acid

• ChemBase ID: 43432
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: C1CC(C1)(C(=O)O)C#N
• Canonical SMILES: N#CC1(CCC1)C(=O)O
• InChI: InChI=1S/C6H7NO2/c7-4-6(5(8)9)2-1-3-6/h1-3H2,(H,8,9)
• InChIKey: UMPNPEAXNWBDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-cyanocyclobutane-1-carboxylic acid
• Synonyms: 1-Cyanocyclobutanecarboxylic acid; 1-cyanocyclobutane-1-carboxylic acid

Database IDs

• CAS Number: 30491-91-9
• MDL Number: MFCD11100208
• PubChem SID: 162048195
• PubChem CID: 21540878

CALCULATED PROPERTIES

• Acid pKa: 2.5725737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0243506
• LogD (pH = 7.4): -2.701463
• Log P: 0.80667496
• Molar Refractivity: 29.8414 cm^3
• Polarizability: 11.495029 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 68 - 69 °C; 68-69°C
• Hydrophobicity(logP): -0.015

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%