2-methyl-1H-indole-7-carbaldehyde

• ChemBase ID: 143520
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: Cc1cc2cccc(c2[nH]1)C=O
• Canonical SMILES: O=Cc1cccc2c1[nH]c(c2)C
• InChI: InChI=1S/C10H9NO/c1-7-5-8-3-2-4-9(6-12)10(8)11-7/h2-6,11H,1H3
• InChIKey: KMTJSJFOHDJFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-indole-7-carbaldehyde
• IUPAC Traditional name: 2-methyl-1H-indole-7-carbaldehyde
• Synonyms: 2-Methyl-7-formylindole; 2-Methyl-1H-indole-7-carbaldehyde; 2-Methyl-1H-indole-7-carboxaldehyde; 2-Methylindole-7-carboxaldehyde; 2-甲基-1H-吲哚-7-甲醛; 2-甲基吲哚-7-甲醛

Database IDs

• CAS Number: 914383-20-3
• MDL Number: MFCD16875660
• PubChem SID: 162237739
• PubChem CID: 71310970

CALCULATED PROPERTIES

• Acid pKa: 15.176858
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9840715
• LogD (pH = 7.4): 1.9840715
• Log P: 1.9840715
• Molar Refractivity: 48.8782 cm^3
• Polarizability: 19.234827 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9NO

DETAILS

Sigma Aldrich - 716529

Packaging
250 mg in glass bottle
Application
Reactant for preparation of:
• Chiral indole-based chromium(III) complexes as enantioselective catalysts for the conversion of propylene oxide and carbon monoxide to enantioenriched β-butyrolactone1