5-chloro-2-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 17101
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c12c([nH]c(c1C=O)C)ccc(c2)Cl
• Canonical SMILES: O=Cc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClNO/c1-6-9(5-13)8-4-7(11)2-3-10(8)12-6/h2-5,12H,1H3
• InChIKey: BZODTNGMGUKGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-methyl-1H-indole-3-carbaldehyde
• Synonyms: 5-Chloro-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 57335-86-1
• MDL Number: MFCD07186391
• PubChem SID: 160980408
• PubChem CID: 3159595

CALCULATED PROPERTIES

• Acid pKa: 13.6724415
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5881162
• LogD (pH = 7.4): 2.588116
• Log P: 2.5881162
• Molar Refractivity: 53.683 cm^3
• Polarizability: 21.056067 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 3.248

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%