Basic information
- Standard SMILES
Brc1ccc2ncccc2c1- InChIKey
IFIHYLCUKYCKRH-UHFFFAOYSA-N- Molecular formula
- C9H6BrN
- Average molar mass
- 208.05 g/mol
- Monoisotopic mass
- 206.96836129
Names & identifiers
- Preferred name
- 6-Bromoquinoline
- IUPAC
- 6-bromoquinoline
- English name
- 6-Bromoquinoline
- Molecular formula
- C9H6BrN
- Molecular weight
- 208.05
Names & synonyms
6-Bromoquinoline5332-25-2Quinoline, 6-bromo-6-bromo quinolineKS7HD5UJ94NSC 3996NSC-3996EINECS 226-238-7DTXSID5063788RefChem:104338DTXCID8041400226-238-7
Show more names
6-Bromoquinoline,97%6-BromoquinoL6-Br-quinoline6-bromo-quinolin6-BROMOOQUINOLINETIMTEC-BB SBB0015596-Bromoquinoline>
IFIHYLCUKYCKRH-UHFFFAOYSA-NInChI=1/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6MFCD000240236-Bromo-quinolineNSC39966-Bromoquinoline, 97%UNII-KS7HD5UJ94SCHEMBL9003
Database identifiers
- CAS
5332-25-2- PubChem CID
- 79243
- DTXSID
DTXSID5063788- ChEMBL
CHEMBL59518- UNII
- KS7HD5UJ94
- EC Number
- 226-238-7
- Nikkaji
- J149.971H
Properties
Computed structural properties
- XLogP
- 2.8
- 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
- 19 °C · 19°C
- Boiling point
- 116 °C · 116 °C / 6mmHg
- Density
- 1.538 g/mL · 1.538 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.663
- Flash point
- 19 °C · 19 °C
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Soluble in acetone, acetonitrile, dichloromethane, ethyl acetate and THF.
- pka
- 4.18 · 4.18±0.10(Predicted)
- form
- Oil
- color
- Light yellow to brown
- InChI
- InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
- InChIKey
- IFIHYLCUKYCKRH-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC(Br)=CC=2)C=CC=1
- CAS DataBase Reference
- 5332 · 5332-25-2(CAS DataBase Reference)
- FDA UNII
- 7 HD5UJ94 · KS7HD5UJ94
- NIST Chemistry Reference
- 6 · 6-Bromo quinoline(5332-25-2)
- EPA Substance Registry System
- 6 · Quinoline, 6-bromo- (5332-25-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-41-37/38-22-20/21/22
- Safety Statements
- 26 · 26-37/39-39-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29334900 · 29334900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29334900
- risk_code
- 36/37/38-41-37/38-22-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationQuinoline, 6-bromo-: INACTIVE
Applications
Uses6-Bromoquinoline is used as fine chemical and pharmaceutical intermediate, used as the coupling reagent.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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