3,6-dichloro-2-fluorobenzamide

• ChemBase ID: 296884
• Molecular Formular: C7H4Cl2FNO
• Molecular Mass: 208.0171632
• Monoisotopic Mass: 206.96539733
• SMILES: c1cc(c(c(c1Cl)C(=O)N)F)Cl
• Canonical SMILES: Clc1ccc(c(c1F)C(=O)N)Cl
• InChI: InChI=1S/C7H4Cl2FNO/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H2,11,12)
• InChIKey: VWGHBQNKCZPAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-2-fluorobenzamide
• IUPAC Traditional name: 3,6-dichloro-2-fluorobenzamide
• Synonyms: 3,6-Dichloro-2-fluorobenzamide; 3,6-二氯-2-氟苄胺, JRD

Database IDs

• MDL Number: MFCD09025384
• PubChem SID: 180682415
• PubChem CID: 46737550

CALCULATED PROPERTIES

• Acid pKa: 11.37135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1746778
• LogD (pH = 7.4): 2.1747189
• Log P: 2.1746774
• Molar Refractivity: 44.9624 cm^3
• Polarizability: 16.863277 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139°C

Safety Information

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

Product Information

• Purity: 97%