Basic information
- CAS
67567-26-4- Standard SMILES
Nc1c(F)cc(Br)cc1F- InChIKey
BFQSQUAVMNHOEF-UHFFFAOYSA-N- Molecular formula
- C6H4BrF2N
- Average molar mass
- 208 g/mol
- Monoisotopic mass
- 206.94951767
Names & identifiers
- Preferred name
- 4-Bromo-2,6-difluoroaniline
- IUPAC
- 4-bromo-2,6-difluoroaniline
- English name
- 4-Bromo-2,6-difluoroaniline
- Molecular formula
- C6H4BrF2N
- Molecular weight
- 208
Names & synonyms
4-Bromo-2,6-difluoroaniline67567-26-4DTXSID60346178RefChem:519146DTXCID00297251642-485-72,6-Difluoro-4-bromoaniline4-Bromo-2,6-difluorobenzenamineMFCD00013389BENZENAMINE, 4-BROMO-2,6-DIFLUORO-(4-bromo-2,6-difluorophenyl)amine4-bromo-2,6-difluoro-aniline
Show more names
BUTTPARK 22\07-66Abesili impurity 104-Bromo-2,6-difluoro4-Bromo-2, 6-difluoroan2,6-difluro-4-broMoanilineBFQSQUAVMNHOEF-UHFFFAOYSA-N4-Bromo-2,6-diflaoroaniline
SCHEMBL580964-bromo-2,6-difluorophenylamine4-Bromo-2,6-difluoroaniline, 98%AC-3648AS-8191EN300-83060Z1238548705Vandetanib Impurity 8
Database identifiers
- CAS
67567-26-4- PubChem CID
- 610191
- DTXSID
DTXSID60346178- ChEMBL
CHEMBL4957737- UNII
- RL8Q79UBB6
- EC Number
- 642-485-7
- Nikkaji
- J2.651.241G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Melting point
- 63 · 63-65 °C (lit.)
- Boiling point
- 188.2 · 188.2±35.0 °C(Predicted)
- Density
- 1.788 · 1.788±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 1.11 · 1.11±0.10(Predicted)
- form
- Crystalline Powder
- color
- Brown
- InChI
- InChI=1S/C6H4BrF2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
- InChIKey
- BFQSQUAVMNHOEF-UHFFFAOYSA-N
- SMILES
- C1(N)=C(F)C=C(Br)C=C1F
- CAS DataBase Reference
- 67567 · 67567-26-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.
Warning
H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29214200
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-36/37/39-22
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Description4-Bromo-2,6-difluoroaniline is a polyfunctional aniline derivative bearing a bromine atom at the para-position and two fluorine atoms at the ortho-positions. Its functional groups render this compound relatively reactive, enabling participation in substitution, displacement, and condensation coupling reaction systems. It finds extensive application within the field of organic synthesis. Furthermore, conjugated quasi-planar triphenylamines synthesised from 4-bromo-2,6-difluoroaniline serve as hole-transporting materials in perovskite solar cells and organic light-emitting diodes (OLEDs).
Uses4-Bromo-2,6-difluoroaniline was used in synthesis of:ammonium 5-bromo-7-fluorobenzo-2-oxa-1,3-diazole-4-sulphonate, fluorogenic derivatizating reagent for the determination of aminothiols by HPLColefin tolanes1-(4-amino-3,5-difluoro)-2-(4-butyloxyphenyl)ethyne4′′-n-butyloxy-3,5-difluoroterphenyl-4-amine4-(3-methylbut-1-yn-3-ol)-2,6-difluoroaniline
Uses4-Bromo-2,6-difluoroaniline is used in the preparation of potent, VEGF receptor tyrosine kinase inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
93 records
Compound notes
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