5-chloro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 286848
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: Clc1ccc2[nH]c(=O)[nH]c2c1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C7H5ClN2O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: QIGIQLYKEULMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-chloro-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-Chloro-1,3-dihydrobenzoimidazol-2-one

Database IDs

• CAS Number: 2034-23-3
• MDL Number: MFCD00493866
• PubChem SID: 180672379
• PubChem CID: 223131

CALCULATED PROPERTIES

• Acid pKa: 12.637913
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.749454
• LogD (pH = 7.4): 1.7494516
• Log P: 1.749454
• Molar Refractivity: 44.7996 cm^3
• Polarizability: 15.6837 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%