3-(chloromethyl)-1,2-oxazole

• ChemBase ID: 252209
• Molecular Formular: C4H4ClNO
• Molecular Mass: 117.53366
• Monoisotopic Mass: 116.99814143
• SMILES: n1c(cco1)CCl
• Canonical SMILES: ClCc1ccon1
• InChI: InChI=1S/C4H4ClNO/c5-3-4-1-2-7-6-4/h1-2H,3H2
• InChIKey: MKFCBJOVMMLPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06809646
• PubChem SID: 164308119
• PubChem CID: 4913025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0065051
• LogD (pH = 7.4): 1.0065053
• Log P: 1.0065053
• Molar Refractivity: 26.8447 cm^3
• Polarizability: 10.081548 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.683

Product Information

• Purity: 95%