5-(chloromethyl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase ID: 275290
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: N1=C(CC(O1)CCl)C(C)C
• Canonical SMILES: ClCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C7H12ClNO/c1-5(2)7-3-6(4-8)10-9-7/h5-6H,3-4H2,1-2H3
• InChIKey: JUEOUVWZYGDSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-isopropyl-4,5-dihydro-1,2-oxazole
• Synonyms: 5-(chloromethyl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

Database IDs

• MDL Number: MFCD18917316
• PubChem SID: 164331200
• PubChem CID: 54593620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.394427
• LogD (pH = 7.4): 2.3997726
• Log P: 2.399841
• Molar Refractivity: 40.854 cm^3
• Polarizability: 16.16572 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%