4-fluoro-N-(propan-2-yl)benzamide

• ChemBase ID: 97096
• Molecular Formular: C10H12FNO
• Molecular Mass: 181.2067832
• Monoisotopic Mass: 181.09029223
• SMILES: N(C(=O)c1ccc(cc1)F)C(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C10H12FNO/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H,12,13)
• InChIKey: UAYKRRFVQXRMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-fluoro-N-isopropylbenzamide
• Synonyms: N-Isopropyl-4-fluorobenzamide; 4-Fluoro-N-isopropylbenzamide; 4-Fluoro-N-isopropylbenzamide

Database IDs

• CAS Number: 70001-45-5
• MDL Number: MFCD01214150
• PubChem SID: 162083720
• PubChem CID: 669223

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.870953
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9636469
• LogD (pH = 7.4): 1.9636471
• Log P: 1.9636471
• Molar Refractivity: 49.4169 cm^3
• Polarizability: 18.35872 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Physical Property

• Melting Point: 142-144°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%