5-chlorofuran-2-carbonitrile

• ChemBase ID: 245781
• Molecular Formular: C5H2ClNO
• Molecular Mass: 127.52848
• Monoisotopic Mass: 126.98249137
• SMILES: c1(oc(C#N)cc1)Cl
• Canonical SMILES: Clc1ccc(o1)C#N
• InChI: InChI=1S/C5H2ClNO/c6-5-2-1-4(3-7)8-5/h1-2H
• InChIKey: ZQXMLPGTNIYTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorofuran-2-carbonitrile
• IUPAC Traditional name: 5-chlorofuran-2-carbonitrile
• Synonyms: 5-chlorofuran-2-carbonitrile

Database IDs

• MDL Number: MFCD09908410
• PubChem SID: 164301691
• PubChem CID: 11275015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.208644
• LogD (pH = 7.4): 1.208644
• Log P: 1.208644
• Molar Refractivity: 28.9764 cm^3
• Polarizability: 11.073384 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.464

Product Information

• Purity: 95%