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

• ChemBase ID: 282984
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: n1c(oc(c1)C)CCl
• Canonical SMILES: Cc1cnc(o1)CCl
• InChI: InChI=1S/C5H6ClNO/c1-4-3-7-5(2-6)8-4/h3H,2H2,1H3
• InChIKey: NHBCFSWIRRZFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03923820
• PubChem SID: 180668515
• PubChem CID: 22081016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7751014
• LogD (pH = 7.4): 0.77510697
• Log P: 0.7751071
• Molar Refractivity: 31.111 cm^3
• Polarizability: 11.820992 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.652

Product Information

• Purity: 95%