4-Bromoindole (HCID 676494)

Names & identifiers

Preferred name: 4-Bromoindole
IUPAC: 4-bromo-1H-indole
English name: 4-Bromoindole
Molecular formula: C8H6BrN
Molecular weight: 196.04

Names & synonyms

4-Bromoindole4-bromo-1H-indole52488-36-5DTXSID50350300RefChem:520503DTXCID20301369610-851-51H-INDOLE, 4-BROMO-MFCD00671502SCHEMBL147290CHEMBL1922275CS-D1365

Show more names

4-BROMO-1H-INDAZOLE4-Brom-indol4-Bromoindole97%4-Bromoindole,98%4-Bromoindole 96%4-Bromoindole >1H-Indole,4-broMo-4-Bromoindole ,95%

BDBM50358748GEO-00479AKOS005146230AC-1029MS-1992BP-10280SY008903Z1255488032

Database identifiers

CAS: 52488-36-5
PubChem CID: 676494
DTXSID: DTXSID50350300
ChEMBL: CHEMBL1922275
EC Number: 610-851-5
Nikkaji: J606.039K

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 17 °C · 17 °C
Boiling point: 283 · 283-285 °C (lit.)
Density: 1.563 g/mL · 1.563 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.655(lit.)
Flash point: 230 °F · 230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), DMSO (Slightly) Ethyl Acetate
form: Oil
pka: 16.07 · 16.07±0.30(Predicted)
Specific Gravity: 1.563 · 1.563
color: Pale Yellow to Yellow
Water Solubility: Not miscible in water.
Sensitive: Light Sensitive
BRN: 114891 · 114891
InChI: 1S/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
InChIKey: GRJZJFUBQYULKL-UHFFFAOYSA-N
SMILES: Brc1cccc2[nH]ccc12
CAS DataBase Reference: 52488 · 52488-36-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-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 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Keep Cold/Light Sensitive
HazardClass: IRRITANT, KEEP COLD
HS Code: 29339990 · 29339990
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 (95.5%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (95.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Keep Cold/Light Sensitive
safety_code: 26-36-37/39
hazard_class: IRRITANT, KEEP COLD
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: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Bromoindole is a potential inhibitor of GSK-3. It is also used as pharmaceutical intermediates.

Uses4-Bromoindole may be used to synthesize:clavicipitic acid, an ergot alkaloid4-bromodehydrotryptophan3-indolylacetonitrile derivativemarine alkaloid dictyodendrin B