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

• ChemBase ID: 246163
• Molecular Formular: C10H6BrNO
• Molecular Mass: 236.06474
• Monoisotopic Mass: 234.96327582
• SMILES: c12c(oc(c1)C#N)c(cc(c2)Br)C
• Canonical SMILES: N#Cc1cc2c(o1)c(C)cc(c2)Br
• InChI: InChI=1S/C10H6BrNO/c1-6-2-8(11)3-7-4-9(5-12)13-10(6)7/h2-4H,1H3
• InChIKey: ZRGRCVXVXYIDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18294034
• PubChem SID: 164302073
• PubChem CID: 63217128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1906404
• LogD (pH = 7.4): 3.1906404
• Log P: 3.1906404
• Molar Refractivity: 53.1622 cm^3
• Polarizability: 21.047462 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.497

Product Information

• Purity: 95%