azetidine-3-carbonitrile hydrochloride

• ChemBase ID: 63242
• Molecular Formular: C4H7ClN2
• Molecular Mass: 118.56478
• Monoisotopic Mass: 118.02977591
• SMILES: Cl.N1CC(C#N)C1
• Canonical SMILES: N#CC1CNC1.Cl
• InChI: InChI=1S/C4H6N2.ClH/c5-1-4-2-6-3-4;/h4,6H,2-3H2;1H
• InChIKey: MJZQSPDYIKSJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-3-carbonitrile hydrochloride
• IUPAC Traditional name: azetidine-3-carbonitrile hydrochloride
• Synonyms: 3-Azetidinecarbonitrile hydrochloride; Azetidine-3-carbonitrile hydrochloride

Database IDs

• CAS Number: 345954-83-8
• MDL Number: MFCD09749828
• PubChem SID: 162028981
• PubChem CID: 45072465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6206653
• LogD (pH = 7.4): -0.9935583
• Log P: -0.6391414
• Molar Refractivity: 22.5446 cm^3
• Polarizability: 8.7398205 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%