5-(chloromethyl)-4-methyl-2-phenyl-1,3-oxazole

• ChemBase ID: 87384
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: o1c(c(nc1c1ccccc1)C)CCl
• Canonical SMILES: ClCc1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H10ClNO/c1-8-10(7-12)14-11(13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: OXNKNGMCTHWKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-4-methyl-2-phenyl-1,3-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-4-methyl-2-phenyl-1,3-oxazole
• Synonyms: 5-(Chloromethyl)-4-methyl-2-phenyl-1,3-oxazole 95%

Database IDs

• CAS Number: 625106-10-7
• PubChem SID: 162074487
• PubChem CID: 33589459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5785193
• LogD (pH = 7.4): 2.5785208
• Log P: 2.5785208
• Molar Refractivity: 66.2049 cm^3
• Polarizability: 22.002108 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

• Storage Warning: Corrosive