Basic information
- CAS
16567-18-3- Standard SMILES
Brc1cccc2cccnc12- InChIKey
PIWNKSHCLTZKSZ-UHFFFAOYSA-N- Molecular formula
- C9H6BrN
- Average molar mass
- 208.05 g/mol
- Monoisotopic mass
- 206.96836129
Names & identifiers
- Preferred name
- 8-Bromoquinoline
- IUPAC
- 8-bromoquinoline
- English name
- 8-Bromoquinoline
- Molecular formula
- C9H6BrN
- Molecular weight
- 208.05
Names & synonyms
8-BromoquinolineRefChem:547864630-629-116567-18-3Quinoline, 8-bromo-8-Bromo-quinolineMFCD001918598-Bromoquinoline #8-Bromoquinoline, 98%SCHEMBL196509SCHEMBL1926970SCHEMBL6312154
Show more names
8-BromoquinoL8-BROMOQUIOLINE8-BroMoquinolline8-bromooquinolineRARECHEM AK ML 01468-Bromoquinoline,98%8-Bromoquinoline,96%8-Bromoquinoline ,97%
SCHEMBL10476670SCHEMBL27167448SCHEMBL29022899DTXSID10168009SBB054586AKOS001476139AB04626AC-1231
Database identifiers
- CAS
16567-18-3- PubChem CID
- 140109
- DTXSID
DTXSID10168009- EC Number
- 630-629-1
- Nikkaji
- J903.987B
Properties
Computed structural properties
- XLogP
- 2.5
- 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
- 58 · 58-59 °C
- Boiling point
- 112 · 112-113 °C/0.5 mmHg (lit.)
- Density
- 1.594 g/mL · 1.594 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.672(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Liquid After Melting
- pka
- 2.33 · 2.33±0.17(Predicted)
- Specific Gravity
- 1.594 · 1.594
- color
- Clear yellow to yellow-brown
- Sensitive
- Light Sensitive
- InChI
- InChI=1S/C9H6BrN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
- InChIKey
- PIWNKSHCLTZKSZ-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC=CC=2Br)C=CC=1
- CAS DataBase Reference
- 16567 · 16567-18-3(CAS DataBase Reference)
- NIST Chemistry Reference
- 8 · Quinoline, 8-bromo-(16567-18-3)
- 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
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29334900 · 29334900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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 49 reports by companies from 9 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
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29334900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- 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
Uses8-Bromoquinoline may be used in the following studies:Synthesis of 8-(dimesitylboryl)quinolone (ambiphilic molecule).Direct synthesis of 5H-pyrido[3,2,1-ij]quinolin-3-one, via palladium catalyzed coupling reaction with acrolein.Preparation of 8-(1-hydroxyethyl)quinolone.Preparation of 8-quinolylcyclopentadienyl metal complexes, via reaction with zincated cyclopentadienyl derivatives of Fe, Mn and Re in the presence of bis(triphenylphosphine)palladium(0).Synthesis of n,n′-biquinolines by a coupling reaction using tris(triphenylphosphine)nickel(0) and a zerovalent pyridine-nickel complex.
General Description8-Bromoquinoline is a quinolone derivative. It is widely employed for the synthesis of dyes, food colors, pharmaceutical reagents, pH indicators and in various industrial processes. Its molecule bears a pyridyl group. It undergoes direct heteroarylation reaction with various heteroaromatic compounds in the presence of a palladium catalyst to afford polyheteroaromatic derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
62 records
Compound notes
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