7-chloro-1H-indole

• ChemBase ID: 11780
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: c1cc(c2c(c1)cc[nH]2)Cl
• Canonical SMILES: Clc1cccc2c1[nH]cc2
• InChI: InChI=1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
• InChIKey: WMYQAKANKREQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-indole
• IUPAC Traditional name: indole-7-chloro
• Synonyms: 7-Chloroindole; 7-Chloroindole; 7-Chloro-1H-indole; 7-氯吲哚

Database IDs

• CAS Number: 53924-05-3
• EC Number: 258-865-7
• MDL Number: MFCD01321301
• Beilstein Number: 114743
• PubChem SID: 24870926; 160975087
• PubChem CID: 104644

CALCULATED PROPERTIES

• Acid pKa: 15.348219
• 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: 17.43339 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.); 57-58°C; 57-58°C; 57-61°C
• Boiling Point: 90-95 °C/0.25 mmHg(lit.); 90-95°C/0.25mm

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; 26-37
• TSCA Listed: false; 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: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H6ClN

DETAILS

MP Biomedicals - 02199470

Purity: 99%
M.P. 55-58

Sigma Aldrich - 473731

Packaging
1 g in glass bottle
250 mg in glass bottle