2-fluorobenzamide

• ChemBase ID: 7936
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: c1ccc(c(c1)C(=O)N)F
• Canonical SMILES: NC(=O)c1ccccc1F
• InChI: InChI=1S/C7H6FNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: KGGHWIKBOIQEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzamide
• IUPAC Traditional name: 2-fluorobenzamide
• Synonyms: 2-Fluorobenzamide; 2-Fluorobenzamide 98%; 2-Fluorobenzamide; 2-氟苯甲酰胺

Database IDs

• CAS Number: 445-28-3
• EC Number: 207-157-6
• MDL Number: MFCD00007970
• Beilstein Number: 2325863
• PubChem SID: 24847466; 160971243
• PubChem CID: 67964

CALCULATED PROPERTIES

• Acid pKa: 12.801098
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.966588
• LogD (pH = 7.4): 0.96658957
• Log P: 0.966588
• Molar Refractivity: 35.3528 cm^3
• Polarizability: 12.879598 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C; 114-118°C; 117-119 °C(lit.); 117-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CV4953333
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: FC6H4CONH2

DETAILS

Sigma Aldrich - 121703

Packaging
10 g in glass bottle