5-chloro-1H-indole

• ChemBase ID: 13651
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: c1(Cl)cc2c(cc1)[nH]cc2
• Canonical SMILES: Clc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
• InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indole
• IUPAC Traditional name: 5-chloro-1H-indole
• Synonyms: 5-Chloroindole 98%; 5-Chloroindole; 5-Chloroindole; 5-chloro-1H-indole; 5-氯吲哚

Database IDs

• CAS Number: 17422-32-1
• EC Number: 241-448-9
• MDL Number: MFCD00005672
• Beilstein Number: 2651
• PubChem SID: 24892721; 160976958
• PubChem CID: 87110

CALCULATED PROPERTIES

• Acid pKa: 16.322187
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6760526
• LogD (pH = 7.4): 2.6760526
• Log P: 2.6760526
• Molar Refractivity: 41.9493 cm^3
• Polarizability: 17.413534 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C; 69-71 °C(lit.); 69-71°C; 69-73°C
• Hydrophobicity(logP): 3.013

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6ClN

DETAILS

Sigma Aldrich - C47604

Packaging
1, 5 g in glass bottle