5-chloro-7-methyl-1-benzofuran-2-carbonitrile

• ChemBase ID: 247233
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c12c(oc(c1)C#N)c(cc(c2)Cl)C
• Canonical SMILES: N#Cc1cc2c(o1)c(C)cc(c2)Cl
• InChI: InChI=1S/C10H6ClNO/c1-6-2-8(11)3-7-4-9(5-12)13-10(6)7/h2-4H,1H3
• InChIKey: GWBIXHNWEKLUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-methyl-1-benzofuran-2-carbonitrile
• IUPAC Traditional name: 5-chloro-7-methyl-1-benzofuran-2-carbonitrile
• Synonyms: 5-chloro-7-methyl-1-benzofuran-2-carbonitrile

Database IDs

• MDL Number: MFCD16743023
• PubChem SID: 164303143
• PubChem CID: 62379763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0259326
• LogD (pH = 7.4): 3.0259326
• Log P: 3.0259326
• Molar Refractivity: 50.3442 cm^3
• Polarizability: 20.170431 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.347

Product Information

• Purity: 95%