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

• ChemBase ID: 76462
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: n1c(cc(o1)C)CCl
• Canonical SMILES: Cc1cc(no1)CCl
• InChI: InChI=1S/C5H6ClNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
• InChIKey: FEXTXBAFBURKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-methyl-1,2-oxazole
• Synonyms: 3-(Chloromethyl)-5-methyl-1,2-oxazole; 3-(Chloromethyl)-5-methylisoxazole

Database IDs

• CAS Number: 35166-37-1
• MDL Number: MFCD00221166
• PubChem SID: 162041366
• PubChem CID: 2735763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2060652
• LogD (pH = 7.4): 1.2060665
• Log P: 1.2060665
• Molar Refractivity: 31.9944 cm^3
• Polarizability: 11.822098 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 93°C/15mm
• Hydrophobicity(logP): 0.952

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive

Product Information

• Purity: 95%; 97%; 98%