2-(chloromethyl)-1,3-benzoxazole-6-carbonitrile

• ChemBase ID: 803366
• Molecular Formular: C9H5ClN2O
• Molecular Mass: 192.6018
• Monoisotopic Mass: 192.00904047
• SMILES: c12oc(nc1ccc(c2)C#N)CCl
• Canonical SMILES: ClCc1nc2c(o1)cc(cc2)C#N
• InChI: InChI=1S/C9H5ClN2O/c10-4-9-12-7-2-1-6(5-11)3-8(7)13-9/h1-3H,4H2
• InChIKey: OEOIOWQJVDWMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-benzoxazole-6-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)-1,3-benzoxazole-6-carbonitrile
• Synonyms: 2-(CHLOROMETHYL)-1,3-BENZOXAZOLE-6-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8363699
• LogD (pH = 7.4): 1.8363701
• Log P: 1.8363701
• Molar Refractivity: 47.6386 cm^3
• Polarizability: 19.32288 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%