6-(2-chloropropanoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 18154
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N1c2cc(C(=O)C(Cl)C)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)C(Cl)C
• InChI: InChI=1S/C11H10ClNO3/c1-6(12)11(15)7-2-3-9-8(4-7)13-10(14)5-16-9/h2-4,6H,5H2,1H3,(H,13,14)
• InChIKey: PNVHGKHTYWDTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloropropanoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-chloropropanoyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(2-Chloro-propionyl)-4H-benzo[1,4]oxazin-3-one; 6-(2-chloropropanoyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD08056131
• PubChem SID: 160981461
• PubChem CID: 6483749

CALCULATED PROPERTIES

• Polarizability: 22.63798 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.484916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.418369
• LogD (pH = 7.4): 1.4183356
• Log P: 1.4183695
• Molar Refractivity: 60.475 cm^3

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.411

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%