1H-indole-2-carbaldehyde

• ChemBase ID: 15614
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1ccc2c(c1)[nH]c(c2)C=O
• Canonical SMILES: O=Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H7NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-6,10H
• InChIKey: SBNOTUDDIXOFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2-carbaldehyde
• IUPAC Traditional name: 1H-indole-2-carbaldehyde
• Synonyms: 1H-Indole-2-carbaldehyde; Indole-2-carboxaldehyde; 2-Formyl-1H-indole; 1H-Indole-2-carboxaldehyde; 吲哚-2-甲醛

Database IDs

• CAS Number: 19005-93-7
• MDL Number: MFCD03001425
• PubChem SID: 160978921
• PubChem CID: 96389

CALCULATED PROPERTIES

• Acid pKa: 12.765318
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7045113
• LogD (pH = 7.4): 1.7045096
• Log P: 1.7045113
• Molar Refractivity: 43.606 cm^3
• Polarizability: 17.474945 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C; 138-142 °C; 138-142°C; 138-142°C; 141 - 142 °C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36; 26-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7NO

DETAILS

Sigma Aldrich - 687782

Application
Useful starter in indole and natural product chemistry1,2
Packaging
1 g in glass bottle