1-(2-chloroethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 164286
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1ccc2c(c1)n(c(=O)[nH]2)CCCl
• Canonical SMILES: ClCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C9H9ClN2O/c10-5-6-12-8-4-2-1-3-7(8)11-9(12)13/h1-4H,5-6H2,(H,11,13)
• InChIKey: SFTJKCPNRHYWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-chloroethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-Chloroethyl)-1,3-dihydro-2H-benzimidazol-2-one; N-(2-Chloroethyl)-2-benzimidazolone; 3-(2-Chloroethyl)benzimidazolidin-2-one; 1-(2-chloroethyl)-2,3-dihydrobenzimidazol-2-one

Database IDs

• CAS Number: 52548-84-2
• PubChem SID: 162258421
• PubChem CID: 3653471

CALCULATED PROPERTIES

• Acid pKa: 12.91044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8548986
• LogD (pH = 7.4): 1.8548973
• Log P: 1.8548986
• Molar Refractivity: 52.454 cm^3
• Polarizability: 19.293844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Tetrahydrofuran
• Apperance: White Solid
• Melting Point: 150-152°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%