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

• ChemBase ID: 246370
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: n1c(oc(c1)C)C(Cl)C
• Canonical SMILES: Cc1cnc(o1)C(Cl)C
• InChI: InChI=1S/C6H8ClNO/c1-4-3-8-6(9-4)5(2)7/h3,5H,1-2H3
• InChIKey: WUTGCMYSTHBMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20231587
• PubChem SID: 164302280
• PubChem CID: 65179585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3438665
• LogD (pH = 7.4): 1.3438712
• Log P: 1.3438714
• Molar Refractivity: 35.6049 cm^3
• Polarizability: 13.639804 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%