3-fluoro-2-methoxybenzamide

• ChemBase ID: 296787
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: COc1c(cccc1F)C(=O)N
• Canonical SMILES: COc1c(F)cccc1C(=O)N
• InChI: InChI=1S/C8H8FNO2/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H2,10,11)
• InChIKey: RKGVNFPHEWAMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06637313
• PubChem SID: 180682318
• PubChem CID: 46737638

CALCULATED PROPERTIES

• Acid pKa: 13.107948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8089167
• LogD (pH = 7.4): 0.8089175
• Log P: 0.8089168
• Molar Refractivity: 41.816 cm^3
• Polarizability: 15.438611 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%