5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

• ChemBase ID: 44419
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: c1c(cnc2c1c(c[nH]2)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c[nH]c2c1cc(cn2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)6-1-7-5(4-15)2-13-8(7)14-3-6/h1-4H,(H,13,14)
• InChIKey: KZSQRUZLWCOUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde; 5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 1135283-53-2
• MDL Number: MFCD11841013
• PubChem SID: 162049182
• PubChem CID: 36995503

CALCULATED PROPERTIES

• Acid pKa: 12.528116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8116714
• LogD (pH = 7.4): 1.8121392
• Log P: 1.8121482
• Molar Refractivity: 47.4979 cm^3
• Polarizability: 17.104858 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 212 °C; 211-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Empirical Formula (Hill Notation): C9H5F3N2O

DETAILS

Sigma Aldrich - ADE001017

Other Notes
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