2-(chloromethyl)-1,3-benzoxazole-5-carbonitrile

• ChemBase ID: 73860
• Molecular Formular: C9H5ClN2O
• Molecular Mass: 192.6018
• Monoisotopic Mass: 192.00904047
• SMILES: n1c(oc2ccc(cc12)C#N)CCl
• Canonical SMILES: ClCc1oc2c(n1)cc(cc2)C#N
• InChI: InChI=1S/C9H5ClN2O/c10-4-9-12-7-3-6(5-11)1-2-8(7)13-9/h1-3H,4H2
• InChIKey: DRJGTMOTYBEPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-benzoxazole-5-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)-1,3-benzoxazole-5-carbonitrile
• Synonyms: 2-(Chloromethyl)-5-cyano-1,3-benzoxazole; 2-(Chloromethyl)-1,3-benzoxazole-5-carbonitrile

Database IDs

• MDL Number: MFCD09836175
• PubChem SID: 162038779
• PubChem CID: 22393833

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: 19.322899 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant