8-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 238951
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c12OCC(=O)Nc1cccc2Cl
• Canonical SMILES: Clc1cccc2c1OCC(=O)N2
• InChI: InChI=1S/C8H6ClNO2/c9-5-2-1-3-6-8(5)12-4-7(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: MRMNWSPHQCJZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-chloro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 8-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD08111618
• PubChem SID: 164294861
• PubChem CID: 8027209

CALCULATED PROPERTIES

• Acid pKa: 11.487763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3586582
• LogD (pH = 7.4): 1.3586249
• Log P: 1.3586587
• Molar Refractivity: 45.6299 cm^3
• Polarizability: 17.111027 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%