3,4-dichlorobenzamide

• ChemBase ID: 86954
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: O=C(c1cc(c(cc1)Cl)Cl)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
• InChIKey: XURBWYCGQQXTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzamide
• IUPAC Traditional name: 3,4-dichlorobenzamide
• Synonyms: 3,4-dichlorobenzamide; 3,4-Dichlorobenzamide; 3,4-二氯苯甲酰胺

Database IDs

• CAS Number: 2670-38-4
• EC Number: 000-000-0
• MDL Number: MFCD00053009
• Beilstein Number: 3089065
• PubChem SID: 162074070
• PubChem CID: 137671

CALCULATED PROPERTIES

• Acid pKa: 13.945132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.031975
• LogD (pH = 7.4): 2.0319755
• Log P: 2.0319755
• Molar Refractivity: 44.746 cm^3
• Polarizability: 17.027363 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%