1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 43153
• Molecular Formular: C7H6F3NO2
• Molecular Mass: 193.1232496
• Monoisotopic Mass: 193.0350631
• SMILES: c1(c(cn(c1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cn1cc(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H6F3NO2/c1-11-2-4(6(12)13)5(3-11)7(8,9)10/h2-3H,1H3,(H,12,13)
• InChIKey: SWIGLLMSRXLGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
• Synonyms: 1-Methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid; 3-Carboxy-1-methyl-4-(trifluoromethyl)-1H-pyrrole

Database IDs

• CAS Number: 130530-01-7
• MDL Number: MFCD12025862
• PubChem SID: 162047916
• PubChem CID: 11788779

CALCULATED PROPERTIES

• Acid pKa: 3.452511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22504267
• LogD (pH = 7.4): -1.5767946
• Log P: 1.8122374
• Molar Refractivity: 38.9434 cm^3
• Polarizability: 13.65502 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C; 210 - 212 °C; 210-212°C
• Hydrophobicity(logP): 1.3

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%