2,6-dichlorobenzamide

• ChemBase ID: 85579
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: O=C(c1c(cccc1Cl)Cl)N
• Canonical SMILES: NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: JHSPCUHPSIUQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzamide
• IUPAC Traditional name: BAM; 2,6-dichlorobenzamide
• Synonyms: 2,6-Dichlorobenzamide; 2,6-Dichlorobenzamide; 2,6-二氯苯甲酰胺

Database IDs

• CAS Number: 2008-58-4
• EC Number: 217-918-4
• MDL Number: MFCD00007975
• Beilstein Number: 1869103
• PubChem SID: 24862605; 162072695
• PubChem CID: 16183

CALCULATED PROPERTIES

• Acid pKa: 12.078266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0319755
• LogD (pH = 7.4): 2.0319836
• Log P: 2.0319755
• Molar Refractivity: 44.746 cm^3
• Polarizability: 17.028894 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-199 °C(lit.); 196-200°C; 198-200°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2C6H3CONH2

DETAILS

Sigma Aldrich - 36605

Legal Information
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