2-(chloromethyl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 235043
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c1(=O)oc(nc2c1cccc2)CCl
• Canonical SMILES: ClCc1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C9H6ClNO2/c10-5-8-11-7-4-2-1-3-6(7)9(12)13-8/h1-4H,5H2
• InChIKey: KKLTUGCIQRSGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-3,1-benzoxazin-4-one
• Synonyms: 2-(chloromethyl)-4H-3,1-benzoxazin-4-one

Database IDs

• CAS Number: 98592-35-9
• MDL Number: MFCD00100284
• PubChem SID: 164290953
• PubChem CID: 2125315

CALCULATED PROPERTIES

• Acid pKa: 18.064022
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.039945
• LogD (pH = 7.4): 2.039945
• Log P: 2.039945
• Molar Refractivity: 50.1933 cm^3
• Polarizability: 18.443777 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%