2-(chloromethyl)-1,3-benzoxazole-7-carbonitrile

• ChemBase ID: 803365
• Molecular Formular: C9H5ClN2O
• Molecular Mass: 192.6018
• Monoisotopic Mass: 192.00904047
• SMILES: c12oc(nc1cccc2C#N)CCl
• Canonical SMILES: ClCc1nc2c(o1)c(C#N)ccc2
• InChI: InChI=1S/C9H5ClN2O/c10-4-8-12-7-3-1-2-6(5-11)9(7)13-8/h1-3H,4H2
• InChIKey: JEJSOTKSSSZLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-benzoxazole-7-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)-1,3-benzoxazole-7-carbonitrile
• Synonyms: 2-(CHLOROMETHYL)-1,3-BENZOXAZOLE-7-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.83637
• LogD (pH = 7.4): 1.8363701
• Log P: 1.8363701
• Molar Refractivity: 47.6386 cm^3
• Polarizability: 19.328121 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%