Basic information
- CAS
52415-29-9- Standard SMILES
Brc1ccc2cc[nH]c2c1- InChIKey
MAWGHOPSCKCTPA-UHFFFAOYSA-N- Molecular formula
- C8H6BrN
- Average molar mass
- 196.04 g/mol
- Monoisotopic mass
- 194.96836129
Overview
structure in first source
Names & identifiers
- Preferred name
- 6-Bromoindole
- IUPAC
- 6-bromo-1H-indole
- English name
- 6-Bromo-1H-indole
- Molecular formula
- C8H6BrN
- Molecular weight
- 196.04
Names & synonyms
6-Bromoindole52415-29-9DTXSID00350299RefChem:541250DTXCID60301368610-835-86-bromo-1H-indoleMFCD00238550CHEMBL34146921H-INDOLE, 6-BROMO-6-bromo-indoleFK1
Show more names
bromoindole6-broMo-3H-indoleEOS-60560BROMOINDOLE-66-Bromoindole,96%6-Bromoindole,98%6-Bromoindole >6-BROMOINDOLE 98%
6-brom-1H-indole6-bromo-1-H-indole6-Bromoindole, 96%Maybridge1_006369SCHEMBL147423SCHEMBL207534SCHEMBL207535orb2940528
Database identifiers
- CAS
52415-29-9- PubChem CID
- 676493
- DTXSID
DTXSID00350299- ChEMBL
CHEMBL3414692- EC Number
- 610-835-8
- Nikkaji
- J921.919F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 92 · 92-96 °C (lit.)
- Boiling point
- 70 · 70-75°C 0,01mm
- Density
- 1.66 · 1.660±0.06 g/cm3(Predicted)
- Flash point
- 70 · 70-75°C/0.01mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 16.07 · 16.07±0.30(Predicted)
- form
- Powder
- color
- White to brown
- Sensitive
- Air & Light Sensitive
- BRN
- 112711 · 112711
- InChI
- InChI=1S/C8H6BrN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
- InChIKey
- MAWGHOPSCKCTPA-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(Br)=C2)C=C1
- CAS DataBase Reference
- 52415 · 52415-29-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 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
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesEssential starter in 6-substituted indole chemistry.
Uses6-Bromoindole is a starting material in the synthesis of various indole derivatives.
General Description6-Bromoindole is an indole derivative. It undergoes palladium-catalyzed reaction with 2-(4-fluorophenyl)ethylpiperazine to afford the carbonylation products.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
246 records
Compound notes
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