CAS 656-64-4 3-Bromo-4-fluoroaniline (HCID 2779286)

Substructure search Find similar structures

Basic information

CAS: 656-64-4
Standard SMILES: Nc1ccc(F)c(Br)c1
InChIKey: KOWPUNQBGWIERF-UHFFFAOYSA-N
Molecular formula: C6H5BrFN
Average molar mass: 190.01 g/mol
Monoisotopic mass: 188.95893948

Names & identifiers

Preferred name: 3-Bromo-4-fluoroaniline
IUPAC: 3-bromo-4-fluoroaniline
English name: 3-Bromo-4-fluoroaniline
Molecular formula: C6H5BrFN
Molecular weight: 190.01

Names & synonyms

3-Bromo-4-fluoroaniline656-64-43-bromo-4-fluorobenzenamineDTXSID20381368RefChem:498643DTXCID00332393613-829-33-bromo-4-fluorophenylaminebenzenamine, 3-bromo-4-fluoro-3-Bromo-4-fluoro AnilineMFCD037885593-bromo-4-fluoro-aniline

Show more names

CL0323-Bromo-4-fL3-Bromo-4-flu3-Bromo-4-fluoroanil3-Bromo-4-fluoroanline4-Fluoro-3-bromoaniline3-Bromo-4-fluoroaniline98%3-Bromo-4-fluoroaniline 98%

3-Bromo-4-fluoro-phenylamineEN300-858943-Bromo-4-fluoroaniline, AldrichCPRSTK785969PS-8397SB40476B29573-bromo-4-fluoraniline

Database identifiers

CAS: 656-64-4
PubChem CID: 2779286
DTXSID: DTXSID20381368
EC Number: 613-829-3

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99.1

Physicochemical properties

Melting point: 34 · 34-36°C
Boiling point: 235 °C · 235°C
Density: 1.694 · 1.694±0.06 g/cm3(Predicted)
Flash point: 235 °C · 235°C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to lump
pka: 3.58 · 3.58±0.10(Predicted)
color: White to Orange to Green
Water Solubility: Insoluble in water.
Sensitive: Air Sensitive
InChI: InChI=1S/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
InChIKey: KOWPUNQBGWIERF-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(F)C(Br)=C1
CAS DataBase Reference: 656 · 656-64-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (10%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (10%)

Safety data

ridadr: UN2811
hs_code: 29214200
risk_code: 36/37/38-36-36/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 26-36/37/39-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H312+H332-H315-H319-H302-H312-H331
Precautionary statements: P304+P340-P305+P351+P338-P405-P501a-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501