6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 284229
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: N1C(=O)C(Oc2c1cc(cc2)Cl)C
• Canonical SMILES: O=C1Nc2cc(Cl)ccc2OC1C
• InChI: InChI=1S/C9H8ClNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
• InChIKey: MGOCBXKZDZRPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-chloro-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD01744501
• PubChem SID: 180669760
• PubChem CID: 22035

CALCULATED PROPERTIES

• Acid pKa: 11.386478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9274223
• LogD (pH = 7.4): 1.9273803
• Log P: 1.9274229
• Molar Refractivity: 50.1238 cm^3
• Polarizability: 18.911158 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%