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

• ChemBase ID: 89876
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: n1(c2ccccc2[nH]c1=O)CCCCl
• Canonical SMILES: ClCCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14)
• InChIKey: GUMPYDGUYXOYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-chloropropyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one; 1-(3-chloropropyl)-1H-benzo[d]imidazol-2(3H)-one

Database IDs

• CAS Number: 62780-89-6
• MDL Number: MFCD00044896
• PubChem SID: 162076731
• PubChem CID: 1810419

CALCULATED PROPERTIES

• Acid pKa: 12.915192
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9148583
• LogD (pH = 7.4): 1.914857
• Log P: 1.9148583
• Molar Refractivity: 57.3194 cm^3
• Polarizability: 21.125153 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%