Basic information
- Standard SMILES
Brc1ccc2cnccc2c1- InChIKey
ZTEATMVVGQUULZ-UHFFFAOYSA-N- Molecular formula
- C9H6BrN
- Average molar mass
- 208.05 g/mol
- Monoisotopic mass
- 206.96836129
Names & identifiers
- Preferred name
- 6-Bromoisoquinoline
- IUPAC
- 6-bromoisoquinoline
- English name
- 6-Bromoisoquinoline
- Molecular formula
- C9H6BrN
- Molecular weight
- 208.05
Names & synonyms
6-bromoisoquinoline34784-05-9isoquinoline, 6-bromo-DTXSID10310602RefChem:104333DTXCID30261728662-848-3InChI=1/C9H6BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-66-Bromo-isoquinolineMFCD04973299NSC-2293206-bromo isoquinoline
Show more names
NSC 2293206-bromoisoquinoline 99%6-Bromoisoquinoline ,99%6-Bromoisoquinoline ,97%6-Bromo-2-azanaphthalene6-Bromoisoquinoline, 96%6-BroMoisoquinoline Monohydrate
6-BromoisoqinolineNSC229320LGN4W9EY7G(Isoquinolin-6-yl)bromideSCHEMBL206447SCHEMBL207724SCHEMBL484716orb2940506
Database identifiers
- CAS
34784-05-9- PubChem CID
- 313681
- DTXSID
DTXSID10310602- UNII
- LGN4W9EY7G
- EC Number
- 662-848-3
- Nikkaji
- J940.679D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 44 to · 44.0 to 48.0 °C
- Boiling point
- 312.3 · 312.3±15.0 °C(Predicted)
- Density
- 1.564 · 1.564±0.06 g/cm3(Predicted)
- Flash point
- 110 ℃ · >110℃
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS (pH 7.2) (1:8): .5 mg/ml
- form
- Crystalline Powder
- pka
- 4.83 · 4.83±0.10(Predicted)
- color
- White
- λmax
- 320 nm · 320nm(CHCl3)(lit.)
- InChI
- InChI=1S/C9H6BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
- InChIKey
- ZTEATMVVGQUULZ-UHFFFAOYSA-N
- SMILES
- C1C2=C(C=C(Br)C=C2)C=CN=1
- CAS DataBase Reference
- 34784 · 34784-05-9(CAS DataBase Reference)
- FDA UNII
- 4 W9EY7G · LGN4W9EY7G
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36-20/21/22
- Safety Statements
- 26 · 26-36/37/39-24/25
- WGK Germany
- 1 · 1
- HS Code
- 29334900 · 29334900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 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 CategoriesAcute Tox. 4 (90.7%)
Safety data
- wgk
- 1
- hs_code
- 29334900
- risk_code
- 22-36-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
Uses6-Bromoisoquinoline is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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Related reactions
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