7-iodo-1H-indole

• ChemBase ID: 140530
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: c1cc2cc[nH]c2c(c1)I
• Canonical SMILES: Ic1cccc2c1[nH]cc2
• InChI: InChI=1S/C8H6IN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
• InChIKey: VBKAPLYISDSUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-1H-indole
• IUPAC Traditional name: 7-iodo-1H-indole
• Synonyms: 7-Iodoindole; 7-碘吲哚

Database IDs

• CAS Number: 89976-15-8
• MDL Number: MFCD10000889
• PubChem SID: 162234774
• PubChem CID: 11042930

CALCULATED PROPERTIES

• Acid pKa: 15.577825
• 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
• Polarizability: 20.53184 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6IN

DETAILS

Sigma Aldrich - 687766

Packaging
1 g in glass bottle