4-(2-chloroethyl)-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 35214
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: n1oc(c(c1C)CCCl)C
• Canonical SMILES: ClCCc1c(C)noc1C
• InChI: InChI=1S/C7H10ClNO/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3
• InChIKey: GFRZNPZXWGSTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-(2-chloroethyl)-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-(2-Chloroethyl)-3,5-dimethylisoxazole; 4-(2-chloroethyl)-3,5-dimethyl-1,2-oxazole

Database IDs

• MDL Number: MFCD00459757
• PubChem SID: 160998521
• PubChem CID: 911582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.544553
• LogD (pH = 7.4): 1.544625
• Log P: 1.544626
• Molar Refractivity: 41.8631 cm^3
• Polarizability: 15.315321 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.07

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%