3-chloro-5-methyl-1,2-benzoxazole

• ChemBase ID: 247826
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c12c(noc1ccc(c2)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(Cl)no2
• InChI: InChI=1S/C8H6ClNO/c1-5-2-3-7-6(4-5)8(9)10-11-7/h2-4H,1H3
• InChIKey: VBULZBXUOIAIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methyl-1,2-benzoxazole
• IUPAC Traditional name: 3-chloro-5-methyl-1,2-benzoxazole
• Synonyms: 3-chloro-5-methyl-1,2-benzoxazole; 3-Chloro-5-methylbenzo[d]isoxazole

Database IDs

• CAS Number: 196708-35-7
• MDL Number: MFCD18804940
• PubChem SID: 164303736
• PubChem CID: 15453990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6943123
• LogD (pH = 7.4): 2.6943123
• Log P: 2.6943123
• Molar Refractivity: 44.735 cm^3
• Polarizability: 17.554192 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%; 95+%