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

• ChemBase ID: 30067
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: O1c2c(NCC1=O)ccc(c2)Cl
• Canonical SMILES: Clc1cc2OC(=O)CNc2cc1
• InChI: InChI=1S/C8H6ClNO2/c9-5-1-2-6-7(3-5)12-8(11)4-10-6/h1-3,10H,4H2
• InChIKey: FHVJPZQFICYBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-one
• IUPAC Traditional name: 7-chloro-3,4-dihydro-1,4-benzoxazin-2-one
• Synonyms: 7-Chloro-3,4-dihydro-benzo[1,4]oxazin-2-one

Database IDs

• MDL Number: MFCD01030534
• PubChem SID: 160993374
• PubChem CID: 603053

CALCULATED PROPERTIES

• Acid pKa: 12.9089365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3586586
• LogD (pH = 7.4): 1.3586574
• Log P: 1.3586587
• Molar Refractivity: 45.6299 cm^3
• Polarizability: 17.092258 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false