CAS 3389-21-7 3-(2-Bromoethyl)indole (HCID 76924)

Overview

has antineoplastic activity; structure in first source

Names & identifiers

Preferred name: 3-(2-Bromoethyl)indole
IUPAC: 3-(2-bromoethyl)-1H-indole
English name: 3-(2-Bromoethyl)indole
Molecular formula: C10H10BrN
Molecular weight: 224.1

Names & synonyms

3-(2-Bromoethyl)-1H-indole3389-21-73-(2-Bromoethyl)indoleDTXSID10187513BEI-9 compoundRefChem:490702DTXCID70110004222-219-21H-Indole, 3-(2-bromoethyl)-MFCD00130155Indolyl-3-(ethyl-beta-bromide)3-(2-Bromo-ethyl)-1H-indole

Show more names

3-(2-BroMoethPiroctone Impurity 4INDOLYL-3-ETHYL-B-BROMIDE3-(2-BroMoethyl)indole 97%Indolyl-3-(ethyl--bromide)2-(3-Indolyl)ethyl BroMideIndolyl-3-(ethyl-β-bromide)1-BroMo-2-(3-indolyl)ethane

Indoramin EP Impurity A3-(2-Bromoethyl)indole; Indoramin Hydrochloride Imp. A (BP); Indoramin Hydrochloride Impurity A; Indoramin Impurity AEINECS 222-219-2indol-3-ylethylbromide3-(2-bromethyl)-indol3-(2-bromoethyl)-indole3-(2-Bromo-ethyl)-indoleCHEMBL87532

Database identifiers

CAS: 3389-21-7
PubChem CID: 76924
DTXSID: DTXSID10187513
ChEMBL: CHEMBL87532
EC Number: 222-219-2
Nikkaji: J205.482E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 97 · 97-99 °C (lit.)
Boiling point: 343.5 · 343.5±17.0 °C(Predicted)
Density: 1.515 · 1.515±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: 25 mg/mL, · chloroform: soluble25mg/mL, clear, yellow
form: Liquid
pka: 16.96 · 16.96±0.30(Predicted)
color: Orange-red to red
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
SMILES: N1C2=C(C=CC=C2)C(CCBr)=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339980 · 29339980
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (95.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (95.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-(2-Bromoethyl)indole may be used in the synthesis of:β-carboline derivatives6,7-dihydro-12H-indolo[2,3-a] pyridocolinium bromideN-(2-(3-indolyl)ethyl)aza-12-crown-4N-(2-(3-Indolyl)ethyl)aza-15-crown-5N-(2-(3-Indolyl)ethyl)aza-18-crown-6

General Description3-(2-Bromoethyl)indole is a halogenated heterocyclic building block.