5-bromo-2,3-dihydro-1H-indole

• ChemBase ID: 88950
• Molecular Formular: C8H8BrN
• Molecular Mass: 198.05982
• Monoisotopic Mass: 196.98401126
• SMILES: Brc1cc2c(cc1)NCC2
• Canonical SMILES: Brc1ccc2c(c1)CCN2
• InChI: InChI=1S/C8H8BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2
• InChIKey: QEDCHCLHHGGYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1H-indole
• Synonyms: 5-Bromo-2,3-dihydro-1H-indole; 5-Bromoindoline; 5-Bromo-2,3-dihydroindole; 5-bromo-2,3-dihydro-1H-indole; 5-Bromoindoline; 5-溴二氢吲哚

Database IDs

• CAS Number: 22190-33-6
• EC Number: 000-000-0
• MDL Number: MFCD00027410
• Beilstein Number: 121590
• PubChem SID: 162075836; 24883189
• PubChem CID: 3411566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2170289
• LogD (pH = 7.4): 2.2541702
• Log P: 2.2546651
• Molar Refractivity: 47.1842 cm^3
• Polarizability: 17.118357 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 36-40 °C(lit.); 36-40°C; 36-40°C; 37 - 39°C; 39-41°C
• Boiling Point: 114-115°C/5mm; 114-115°C/5mm
• Hydrophobicity(logP): 2.941

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Keep Cold/Light Sensitive/Store under Argon
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H8BrN

DETAILS

Sigma Aldrich - 642371

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - B684610

5-Bromoindoline is a brominated indoline derivative and a product of biocatalyzed halogenation of nucleobase analogs. 5-Bromoindoline is used in the synthetic preparation of biologically active compounds such as selective human β3 adrenergic receptor agon

REFERENCES

• Mathvink, R.J. et al.: Bioorg. Med. Chem. Lett., 9, 1869 (1999)
• Medici, R. et al.: Biotechnol. Lett., 33, 1999 (1999)