2,3-dichlorobenzamide

• ChemBase ID: 76688
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: Clc1c(cccc1Cl)C(=O)N
• Canonical SMILES: NC(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)
• InChIKey: KZKYRHRAVGWEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzamide
• IUPAC Traditional name: 2,3-dichlorobenzamide
• Synonyms: 2,3-Dichlorobenzamide; 2,3-Dichlorobenzamide; 2,3-二氯苯甲酰胺

Database IDs

• CAS Number: 5980-24-5
• MDL Number: MFCD00173938
• PubChem SID: 162041592
• PubChem CID: 2735956

CALCULATED PROPERTIES

• Acid pKa: 12.828414
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0319753
• LogD (pH = 7.4): 2.031977
• Log P: 2.0319755
• Molar Refractivity: 44.746 cm^3
• Polarizability: 17.039557 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C; 170-172°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%