5-iodo-1H-indole

• ChemBase ID: 84636
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: [nH]1c2ccc(cc2cc1)I
• Canonical SMILES: Ic1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H6IN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
• InChIKey: TVQLYTUWUQMGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-indole
• IUPAC Traditional name: 5-iodo-1H-indole
• Synonyms: 5-Iodo-1H-indole 97%; 5-IODOINDOLE; 5-Iodoindole; 5-碘吲哚

Database IDs

• CAS Number: 16066-91-4
• MDL Number: MFCD00220065
• PubChem SID: 24880134; 162071752
• PubChem CID: 2782313

CALCULATED PROPERTIES

• Acid pKa: 16.352407
• 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: 20.52152 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104 °C(lit.); 101-104°C; 97-100°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H6IN

DETAILS

Sigma Aldrich - 563838

Packaging
5, 25 g in glass bottle