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

• ChemBase ID: 246387
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: N1(C(=O)COc2c1cccc2)CCCl
• Canonical SMILES: ClCCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H10ClNO2/c11-5-6-12-8-3-1-2-4-9(8)14-7-10(12)13/h1-4H,5-7H2
• InChIKey: UYOIDAXSXPJMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11164691
• PubChem SID: 164302297
• PubChem CID: 43135561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2831699
• LogD (pH = 7.4): 1.2831699
• Log P: 1.2831699
• Molar Refractivity: 53.2843 cm^3
• Polarizability: 20.698101 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%