3-(2-bromoethyl)-1H-indole

• ChemBase ID: 59022
• Molecular Formular: C10H10BrN
• Molecular Mass: 224.0971
• Monoisotopic Mass: 222.99966133
• SMILES: c1ccc2[nH]cc(c2c1)CCBr
• Canonical SMILES: BrCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H10BrN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2
• InChIKey: NTLAICDKHHQUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-1H-indole
• IUPAC Traditional name: 3-(2-bromoethyl)-1H-indole
• Synonyms: 3-(2-Bromoethyl)-1H-indole; 3-(2-Bromoethyl)indole; 3-(2-Bromoethyl)-1H-indole; 2-(3-Indolyl)ethyl Bromide; 1-Bromo-2-(3-indolyl)ethane; Indolyl-3-(ethyl-β-bromide); 3-(2-溴乙基)吲哚

Database IDs

• CAS Number: 3389-21-7
• EC Number: 222-219-2
• MDL Number: MFCD00130155
• PubChem SID: 162063785; 24863449
• PubChem CID: 76924

CALCULATED PROPERTIES

• Acid pKa: 17.203676
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1334064
• LogD (pH = 7.4): 3.1334064
• Log P: 3.1334064
• Molar Refractivity: 54.7499 cm^3
• Polarizability: 21.698372 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 97-99 °C(lit.); 97-99°C; 98-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10BrN

DETAILS

Sigma Aldrich - 376523

Packaging
1, 5 g in glass bottle