4-chloro-1H-indole

• ChemBase ID: 11779
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: c1(Cl)c2c(ccc1)[nH]cc2
• Canonical SMILES: Clc1cccc2c1cc[nH]2
• InChI: InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
• InChIKey: SVLZRCRXNHITBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indole
• IUPAC Traditional name: 4-chloro-1H-indole
• Synonyms: 4-Chloroindole; 4-Chloro-1H-indole; 4-Chloroindole; 4-Chloro-1H-indole; NSC 88141; 4-氯吲哚

Database IDs

• CAS Number: 25235-85-2; 136669-25-5
• EC Number: 246-747-8
• MDL Number: MFCD00005665
• Beilstein Number: 114880
• PubChem SID: 160975086; 24854796
• PubChem CID: 91345

CALCULATED PROPERTIES

• Acid pKa: 16.102888
• 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: 17.424847 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: clear yellow liquid (clear); Light-Yellow Liquid
• Boiling Point: 129-130 °C/4 mmHg(lit.); 129-130°C/4mm; 95-100°C/0.5 mm Hg
• Flash Point: 113 °C; 235.4 °F
• Density: 1.259; 1.259 g/mL at 25 °C(lit.)
• Refractive Index: 1.6280; n20/D 1.628(lit.)
• 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: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6ClN

DETAILS

MP Biomedicals - 02199466

Purity: 99%
Light yellow liquid.

Sigma Aldrich - 246220

Packaging
1 g in glass bottle

Sigma Aldrich - 24912

Caution
may discolor on storage

Toronto Research Chemicals - C367000

Indole derivative. Inhibitor

REFERENCES

• Jadhav, A. L., et al.: Drug Dev. Res., 23, 83 (1991)