4-(2-chloroethyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 244231
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: N1(C(=O)C(Oc2c1cccc2)C)CCCl
• Canonical SMILES: ClCCN1C(=O)C(C)Oc2c1cccc2
• InChI: InChI=1S/C11H12ClNO2/c1-8-11(14)13(7-6-12)9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3
• InChIKey: BGUJXTNPNHMXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207473
• PubChem SID: 164300141
• PubChem CID: 43154886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8519341
• LogD (pH = 7.4): 1.8519341
• Log P: 1.8519341
• Molar Refractivity: 57.7782 cm^3
• Polarizability: 22.528688 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%