2-(6-chloro-1H-indol-3-yl)acetonitrile

• ChemBase ID: 266029
• Molecular Formular: C10H7ClN2
• Molecular Mass: 190.62898
• Monoisotopic Mass: 190.02977591
• SMILES: [nH]1c2c(c(c1)CC#N)ccc(c2)Cl
• Canonical SMILES: N#CCc1c[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C10H7ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2
• InChIKey: RWEBGNJFKXWENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-chloro-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(6-chloro-1H-indol-3-yl)acetonitrile

Database IDs

• CAS Number: 61220-58-4
• MDL Number: MFCD03428598
• PubChem SID: 164321939
• PubChem CID: 20575275

CALCULATED PROPERTIES

• Acid pKa: 14.129489
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3717496
• LogD (pH = 7.4): 2.3717496
• Log P: 2.3717496
• Molar Refractivity: 52.2362 cm^3
• Polarizability: 20.918392 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%; 95+%