4-(chloromethyl)-2-(propan-2-yl)-1,3-oxazole

• ChemBase ID: 77660
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: n1c(C(C)C)occ1CCl
• Canonical SMILES: ClCc1coc(n1)C(C)C
• InChI: InChI=1S/C7H10ClNO/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3H2,1-2H3
• InChIKey: OPCOPSQQXAHCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-isopropyl-1,3-oxazole
• Synonyms: 4-(Chloromethyl)-2-(prop-2-yl)-1,3-oxazole; 4-(Chloromethyl)-2-isopropyl-1,3-oxazole; 4-(CHLOROMETHYL)-2-ISOPROPYLOXAZOLE

Database IDs

• CAS Number: 39624-97-0
• MDL Number: MFCD07787390
• PubChem SID: 162042532
• PubChem CID: 2763291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.950434
• LogD (pH = 7.4): 1.950438
• Log P: 1.950438
• Molar Refractivity: 39.7542 cm^3
• Polarizability: 15.460076 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%