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

• ChemBase ID: 242352
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(c(cno1)CCl)C1CC1
• Canonical SMILES: ClCc1cnoc1C1CC1
• InChI: InChI=1S/C7H8ClNO/c8-3-6-4-9-10-7(6)5-1-2-5/h4-5H,1-3H2
• InChIKey: JDCYMHYHBMNBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-cyclopropyl-1,2-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-5-cyclopropyl-1,2-oxazole
• Synonyms: 4-(chloromethyl)-5-cyclopropyl-1,2-oxazole

Database IDs

• MDL Number: MFCD21184520
• PubChem SID: 164298262
• PubChem CID: 65239520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5483619
• LogD (pH = 7.4): 1.5483639
• Log P: 1.5483639
• Molar Refractivity: 39.71 cm^3
• Polarizability: 14.754113 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.346

Product Information

• Purity: 95%