2,4-dichloro-5-fluorobenzamide

• ChemBase ID: 8997
• Molecular Formular: C7H4Cl2FNO
• Molecular Mass: 208.0171632
• Monoisotopic Mass: 206.96539733
• SMILES: c1(c(cc(c(c1)Cl)C(=O)N)F)Cl
• Canonical SMILES: NC(=O)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C7H4Cl2FNO/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H2,11,12)
• InChIKey: SKSVSZRFINHARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluorobenzamide
• IUPAC Traditional name: 2,4-dichloro-5-fluorobenzamide
• Synonyms: 2,4-Dichloro-5-fluorobenzamide; 2,4-Dichloro-5-fluorobenzamide; 2,4-二氯-5-氟苯甲酰胺

Database IDs

• CAS Number: 135748-33-3
• MDL Number: MFCD01631478
• PubChem SID: 160972304
• PubChem CID: 2774011

CALCULATED PROPERTIES

• Acid pKa: 12.458138
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1746774
• LogD (pH = 7.4): 2.1746807
• Log P: 2.1746774
• Molar Refractivity: 44.9624 cm^3
• Polarizability: 16.863607 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false; 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: 97+%