5-(chloromethyl)-3-cyclohexyl-1,2-oxazole

• ChemBase ID: 307476
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: n1c(cc(o1)CCl)C1CCCCC1
• Canonical SMILES: ClCc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C10H14ClNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h6,8H,1-5,7H2
• InChIKey: GCAUWBAOTYXXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-cyclohexyl-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-cyclohexyl-1,2-oxazole
• Synonyms: 5-(chloromethyl)-3-cyclohexylisoxazole

Database IDs

• CAS Number: 64988-76-7
• MDL Number: MFCD08060021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0899048
• LogD (pH = 7.4): 3.0899067
• Log P: 3.089907
• Molar Refractivity: 53.0381 cm^3
• Polarizability: 20.235592 Å^3
• Polar Surface Area: 26.03 Å^2