3-(trifluoromethyl)benzamide

• ChemBase ID: 9225
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: c1c(C(=O)N)cccc1C(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: XBGXGCOLWCMVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzamide
• IUPAC Traditional name: 3-(trifluoromethyl)benzamide
• Synonyms: 3-(Trifluoromethyl)benzamide; 3-(Trifluoromethyl)benzamide 98%; 3-(Trifluoromethyl)benzamide; alpha,alpha,alpha-Trifluoro-m-toluamide; 3-(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 1801-10-1
• EC Number: 217-289-6
• MDL Number: MFCD00014802
• Beilstein Number: 1955599
• PubChem SID: 160972532; 24879016
• PubChem CID: 74535

CALCULATED PROPERTIES

• Acid pKa: 14.135733
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7017341
• LogD (pH = 7.4): 1.7017347
• Log P: 1.7017345
• Molar Refractivity: 41.1101 cm^3
• Polarizability: 14.462452 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126°C; 123-124°C; 124-127 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: CF3C6H4CONH2

DETAILS

Sigma Aldrich - 548146

Packaging
5, 25 g in glass bottle