5-chloro-7-iodo-1H-indole

• ChemBase ID: 143535
• Molecular Formular: C8H5ClIN
• Molecular Mass: 277.48947
• Monoisotopic Mass: 276.91552485
• SMILES: c1c[nH]c2c1cc(cc2I)Cl
• Canonical SMILES: Clc1cc(I)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5ClIN/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H
• InChIKey: VRVJEJOGADKQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-iodo-1H-indole
• IUPAC Traditional name: 5-chloro-7-iodo-1H-indole
• Synonyms: 5-Chloro-7-iodoindole

Database IDs

• CAS Number: 1262770-19-3
• MDL Number: MFCD18252683
• PubChem SID: 162237753
• PubChem CID: 71310976

CALCULATED PROPERTIES

• Acid pKa: 15.473105
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.604997
• LogD (pH = 7.4): 3.604997
• Log P: 3.604997
• Molar Refractivity: 55.3118 cm^3
• Polarizability: 22.488651 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H5ClIN

DETAILS

Sigma Aldrich - 707120

Packaging
250 mg in glass bottle