6-(propan-2-yl)-1H-indole-3-carbaldehyde

• ChemBase ID: 140396
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: CC(C)c1ccc2c(c1)[nH]cc2C=O
• Canonical SMILES: O=Cc1c[nH]c2c1ccc(c2)C(C)C
• InChI: InChI=1S/C12H13NO/c1-8(2)9-3-4-11-10(7-14)6-13-12(11)5-9/h3-8,13H,1-2H3
• InChIKey: KAJUTJHDGBYGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-isopropyl-1H-indole-3-carbaldehyde
• Synonyms: 6-Isopropyl-3-formylindole; 6-Isopropylindole-3-carboxaldehyde; 6-异丙基吲哚-3-甲醛

Database IDs

• CAS Number: 170489-34-6
• MDL Number: MFCD20662814
• PubChem SID: 162234640; 24884447
• PubChem CID: 21850242

CALCULATED PROPERTIES

• Acid pKa: 13.690412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0295193
• LogD (pH = 7.4): 3.029519
• Log P: 3.0295193
• Molar Refractivity: 57.9193 cm^3
• Polarizability: 22.931292 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13NO

DETAILS

Sigma Aldrich - 659800

Packaging
1 g in glass bottle