4-fluorobenzamide

• ChemBase ID: 7937
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: c1c(ccc(c1)C(=O)N)F
• Canonical SMILES: NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: VNDHYTGVCGVETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzamide
• IUPAC Traditional name: P-fluorobenzamide
• Synonyms: p-FLUOROBENZAMIDE; 4-Fluorobenzamide; 4-Fluorobenzamide; 4-Fluorobenzamide 98%; 4-氟苯甲酰胺

Database IDs

• CAS Number: 824-75-9
• EC Number: 212-535-9
• MDL Number: MFCD00007992
• Beilstein Number: 1859744
• PubChem SID: 160971244
• PubChem CID: 71572

CALCULATED PROPERTIES

• Acid pKa: 14.31119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9665873
• LogD (pH = 7.4): 0.9665881
• Log P: 0.966588
• Molar Refractivity: 35.3528 cm^3
• Polarizability: 12.877544 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C; 154-157°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CV4956666
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05201182

MP Biomedicals Rare Chemical collection