3-methyl-1,2-benzoxazole

• ChemBase ID: 173357
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1ccc2c(c1)onc2C
• Canonical SMILES: Cc1noc2c1cccc2
• InChI: InChI=1S/C8H7NO/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3
• InChIKey: GAUKCDPSYQUYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-benzoxazole
• IUPAC Traditional name: 3-methyl-1,2-benzoxazole
• Synonyms: 3-Methylbenzo[d]isoxazole; 3-Methylindoxazene; 3-Methyl-1,2-benzisoxazole

Database IDs

• CAS Number: 4825-75-6
• MDL Number: MFCD03701200
• PubChem SID: 164229267
• PubChem CID: 4068104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4880372
• LogD (pH = 7.4): 1.4880393
• Log P: 1.4880393
• Molar Refractivity: 38.4192 cm^3
• Polarizability: 15.611295 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Liquid
• Boiling Point: 84-90°C /membrane Pump
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%; 95+%