5-chloro-2-methyl-1H-indole

• ChemBase ID: 35332
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C9H8ClN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
• InChIKey: WUVWAXJXPRYUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-methyl-1H-indole
• Synonyms: 5-Chloro-2-methyl-1H-indole; 5-Chloro-2-methylindole; 5-Chloro-2-methylindole; 5-氯-2-甲基吲哚

Database IDs

• CAS Number: 1075-35-0
• EC Number: 214-052-9
• MDL Number: MFCD00005619
• PubChem SID: 24892774; 160998639
• PubChem CID: 70636

CALCULATED PROPERTIES

• Acid pKa: 16.50078
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8756137
• LogD (pH = 7.4): 2.8756137
• Log P: 2.8756137
• Molar Refractivity: 47.099 cm^3
• Polarizability: 19.17746 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.); 110-114°C; 115 - 117°C
• Hydrophobicity(logP): 3.512

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; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8ClN

DETAILS

Sigma Aldrich - C52802

Packaging
1, 10 g in glass bottle