3-fluorobenzamide

• ChemBase ID: 96857
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: NC(=O)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)C(=O)N
• InChI: InChI=1S/C7H6FNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: YPIGHNIIXYSPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzamide
• IUPAC Traditional name: 3-fluorobenzamide
• Synonyms: 3-Fluorobenzamide; 3-Fluorobenzamide 99%; m-FLUOROBENZAMIDE; 3-氟苯甲酰胺

Database IDs

• CAS Number: 455-37-8
• EC Number: 207-247-5
• MDL Number: MFCD00007983
• Beilstein Number: 1859858
• PubChem SID: 24851456; 162083501
• PubChem CID: 68000

CALCULATED PROPERTIES

• Acid pKa: 13.875806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.96658766
• LogD (pH = 7.4): 0.9665882
• Log P: 0.966588
• Molar Refractivity: 35.3528 cm^3
• Polarizability: 12.878212 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C(lit.); 129-132°C; 129-133°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 99%
• Linear Formula: FC6H4CONH2

DETAILS

MP Biomedicals - 05206879

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190691

Packaging
10 g in glass bottle