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

• ChemBase ID: 37971
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(cc(no1)CCl)C1CC1
• Canonical SMILES: ClCc1noc(c1)C1CC1
• InChI: InChI=1S/C7H8ClNO/c8-4-6-3-7(10-9-6)5-1-2-5/h3,5H,1-2,4H2
• InChIKey: OISWOVQSPFYQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-cyclopropyl-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-cyclopropyl-1,2-oxazole
• Synonyms: 3-(Chloromethyl)-5-cyclopropylisoxazole

Database IDs

• CAS Number: 1060817-59-5
• MDL Number: MFCD11053990
• PubChem SID: 161001278
• PubChem CID: 25220789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.629835
• LogD (pH = 7.4): 1.6298358
• Log P: 1.6298358
• Molar Refractivity: 39.1878 cm^3
• Polarizability: 14.75518 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false