5-(2-chloroacetyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 19330
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C9H7ClN2O2/c10-4-8(13)5-1-2-6-7(3-5)12-9(14)11-6/h1-3H,4H2,(H2,11,12,14)
• InChIKey: XVJCMNPIXOVPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(2-chloroacetyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-(2-Chloro-acetyl)-1,3-dihydro-benzoimidazol-2-one; 5-(2-chloroacetyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• CAS Number: 93202-41-6
• MDL Number: MFCD04624846
• PubChem SID: 160982637
• PubChem CID: 2402659

CALCULATED PROPERTIES

• Acid pKa: 12.519254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2404007
• LogD (pH = 7.4): 1.2403976
• Log P: 1.2404007
• Molar Refractivity: 55.1508 cm^3
• Polarizability: 19.408955 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%