3-chloro-1H-indole-2-carbonitrile

• ChemBase ID: 65959
• Molecular Formular: C9H5ClN2
• Molecular Mass: 176.6024
• Monoisotopic Mass: 176.01412585
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)C#N
• Canonical SMILES: N#Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C9H5ClN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H
• InChIKey: ZJPXWLZSUROYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indole-2-carbonitrile
• IUPAC Traditional name: 3-chloro-1H-indole-2-carbonitrile
• Synonyms: 3-Chloro-1H-indole-2-carbonitrile

Database IDs

• CAS Number: 74960-46-6
• MDL Number: MFCD22126114
• PubChem SID: 162031698
• PubChem CID: 66545122

CALCULATED PROPERTIES

• Acid pKa: 11.503111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4521494
• LogD (pH = 7.4): 2.4521198
• Log P: 2.4521499
• Molar Refractivity: 47.5484 cm^3
• Polarizability: 19.273428 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%