CAS 656-65-5 4-Bromo-3-fluoroaniline (HCID 821848)

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Basic information

CAS: 656-65-5
Standard SMILES: Nc1ccc(Br)c(F)c1
InChIKey: YTMVYYAKOPIJCZ-UHFFFAOYSA-N
Molecular formula: C6H5BrFN
Average molar mass: 190.01 g/mol
Monoisotopic mass: 188.95894

Names & identifiers

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

Names & synonyms

4-Bromo-3-fluoroaniline656-65-5DTXSID00356332RefChem:290849DTXCID70307391628-120-44-Bromo-3-fluorophenylamine3-fluoro-4-bromoaniline4-BROMO-3-FLUORO ANILINE4-bromo-3-fluorobenzenamineMFCD00672933Benzenamine, 4-bromo-3-fluoro-

Show more names

4-Bromo-3-fluoroanil3-Fluoro-4-broMoanilin4-Bromo-3-fluoroaniline98%4-Bromo-3-fluoroaniline >4-BroMo-3-fluoroaniline, 97+%4 - broMine - 3 - fluoro aniline

4-bromo-3-fluoro-aniline4-Bromo-3-fluoro-phenylamineTedizolid Impurity AAKOS005258570CS-W008647AC-3655PS-8398B2102

Database identifiers

CAS: 656-65-5
PubChem CID: 821848
DTXSID: DTXSID00356332
UNII: RTR8SB3SWD
EC Number: 628-120-4
Nikkaji: J2.616.810D

Properties

Computed structural properties

XLogP: 2
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

Physicochemical properties

Melting point: 72 · 72-73°C
Boiling point: 65 · 65-68 °C (lit.)
Density: 0.982 g/mL · 0.982 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.471(lit.)
Flash point: 105 °F · 105 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Acetonitrile, Methanol
form: Crystalline Powder
pka: 2.88 · 2.88±0.10(Predicted)
color: Yellow to tan
Water Solubility: Soluble in acetonitrile, methanol. Insoluble in water.
BRN: 3236457 · 3236457
InChI: InChI=1S/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKey: YTMVYYAKOPIJCZ-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(Br)C(F)=C1
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (10.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (10.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (10.4%)；Acute Tox. 4 (10.4%)；Skin Irrit. 2 (97.9%)；Eye Irrit. 2 (97.9%)；Acute Tox. 4 (10.4%)；STOT SE 3 (95.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN2811
hs_code: 29214200
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T,Xn

Chemistry & industry

Applications

Uses4-Bromo-3-fluoroaniline is an intermediate used for the synthetic preparation of Tradizolid and various pharmaceuticals such as the synthesis of several lateral difluoro-substituted 4,4"-dialkyl- and 4,4"-alkoxyalkylterphenyls.

Uses4-Bromo-3-fluoroaniline is a intermediate used for the synthetic preparation of Tradizolid and various pharmaceuticals such as the synthesis of several lateral difluoro-substituted 4,4"-dialkyl- and 4 ,4"-alkoxyalkylterphenyls.