2,3-dihydro-1H-indole-7-carbaldehyde

• ChemBase ID: 140528
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1cc2c(c(c1)C=O)NCC2
• Canonical SMILES: O=Cc1cccc2c1NCC2
• InChI: InChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-3,6,10H,4-5H2
• InChIKey: SJROBXXAXJAJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-7-carbaldehyde
• IUPAC Traditional name: 2,3-dihydro-1H-indole-7-carbaldehyde
• Synonyms: 2,3-Dihydro-1H-indole-7-carbaldehyde; Indoline-7-carboxaldehyde; 2,3-二氢-1H-吲哚-7-甲醛; 吲哚啉-7-甲醛

Database IDs

• CAS Number: 143262-21-9
• MDL Number: MFCD01318582
• PubChem SID: 162234772
• PubChem CID: 1481333

CALCULATED PROPERTIES

• Acid pKa: 19.293306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8474233
• LogD (pH = 7.4): 1.8484023
• Log P: 1.8484148
• Molar Refractivity: 46.1454 cm^3
• Polarizability: 16.235815 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-52/53
• Safety Statements: 26-61
• 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, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 681903

Application
Useful starter in indoline chemistry.1,2
Packaging
1 g in glass bottle
250 mg in glass bottle