5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 58322
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1cc(cc2c1oc(=O)[nH]2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
• InChIKey: GBLBFWAKNXWFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-3H-1,3-benzoxazol-2-one
• Synonyms: 5-Methyl-1,3-benzoxazol-2(3H)-one; 5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• CAS Number: 22876-15-9
• MDL Number: MFCD02090048
• PubChem SID: 162063085
• PubChem CID: 322632

CALCULATED PROPERTIES

• Acid pKa: 9.486411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8450054
• LogD (pH = 7.4): 1.8416804
• Log P: 1.845048
• Molar Refractivity: 41.3054 cm^3
• Polarizability: 15.084055 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.657

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%