6-chloro-2-fluoro-3-methoxybenzamide

• ChemBase ID: 296692
• Molecular Formular: C8H7ClFNO2
• Molecular Mass: 203.5980832
• Monoisotopic Mass: 203.01493437
• SMILES: COc1ccc(c(c1F)C(=O)N)Cl
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N)Cl
• InChI: InChI=1S/C8H7ClFNO2/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H2,11,12)
• InChIKey: AZUOJQIOSGRMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-fluoro-3-methoxybenzamide
• IUPAC Traditional name: 6-chloro-2-fluoro-3-methoxybenzamide
• Synonyms: 6-Chloro-2-fluoro-3-methoxybenzamide; 6-氯-2-氟-3-甲氧基苯甲酰胺, JRD

Database IDs

• CAS Number: 886761-75-7
• MDL Number: MFCD06660354
• PubChem SID: 180682223
• PubChem CID: 17999360

CALCULATED PROPERTIES

• Acid pKa: 11.379961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.412962
• LogD (pH = 7.4): 1.413002
• Log P: 1.4129615
• Molar Refractivity: 46.6208 cm^3
• Polarizability: 17.419167 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C

Safety Information

• 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: 97%