4-iodo-1H-indole hydrochloride

• ChemBase ID: 52241
• Molecular Formular: C8H7ClIN
• Molecular Mass: 279.50535
• Monoisotopic Mass: 278.93117491
• SMILES: [nH]1ccc2c(cccc12)I.Cl
• Canonical SMILES: Ic1cccc2c1cc[nH]2.Cl
• InChI: InChI=1S/C8H6IN.ClH/c9-7-2-1-3-8-6(7)4-5-10-8;/h1-5,10H;1H
• InChIKey: AAKQZRCTBYXHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-indole hydrochloride
• IUPAC Traditional name: 4-iodo-1H-indole hydrochloride
• Synonyms: 4-Iodo-1H-indole hydrochloride

Database IDs

• CAS Number: 81038-38-2
• MDL Number: MFCD17168380
• PubChem SID: 162057004
• PubChem CID: 53410111

CALCULATED PROPERTIES

• Polarizability: 20.52609 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.161345
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0009522
• LogD (pH = 7.4): 3.0009522
• Log P: 3.0009522
• Molar Refractivity: 50.507 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%