5-bromo-7-iodo-1H-indole

• ChemBase ID: 141662
• Molecular Formular: C8H5BrIN
• Molecular Mass: 321.94047
• Monoisotopic Mass: 320.86500917
• SMILES: c1c[nH]c2c1cc(cc2I)Br
• Canonical SMILES: Brc1cc(I)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5BrIN/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H
• InChIKey: XTIOKZVOCOPDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-iodo-1H-indole
• IUPAC Traditional name: 5-bromo-7-iodo-1H-indole
• Synonyms: 5-Bromo-7-iodo-1H-indole; 5-Bromo-7-iodoindole; 5-溴-7-碘-1H-吲哚; 5-溴-7-碘吲哚

Database IDs

• CAS Number: 123020-20-2
• MDL Number: MFCD09880069
• PubChem SID: 162235896
• PubChem CID: 14391463

CALCULATED PROPERTIES

• Acid pKa: 15.486413
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7697048
• LogD (pH = 7.4): 3.7697048
• Log P: 3.7697048
• Molar Refractivity: 58.1298 cm^3
• Polarizability: 23.535625 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84 °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-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5BrIN

DETAILS

Sigma Aldrich - 701009

Packaging
1 g in glass bottle