4-Bromo-2,3,5,6-tetrafluoroaniline

HCID 618671

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Basic information

CAS: 1998-66-9
Standard SMILES: Nc1c(F)c(F)c(Br)c(F)c1F
InChIKey: LZUYSMHNMFCPBF-UHFFFAOYSA-N
Molecular formula: C6H2BrF4N
Average molar mass: 243.98 g/mol
Monoisotopic mass: 242.93067404

Names & identifiers

Preferred name: 4-Bromo-2,3,5,6-tetrafluoroaniline
IUPAC: 4-bromo-2,3,5,6-tetrafluoroaniline
English name: 4-BROMO-2,3,5,6-TETRAFLUOROANILINE
Molecular formula: C6H2BrF4N
Molecular weight: 243.98

Names & synonyms

4-Bromo-2,3,5,6-tetrafluoroaniline1998-66-9DTXSID80347182RefChem:98017DTXCID10298254627-662-9LZUYSMHNMFCPBF-UHFFFAOYSA-N4-BromotetrafluoroanilineMFCD00012144Benzenamine, 4-bromo-2,3,5,6-tetrafluoro-2,3,5,6-Tetrafluoro-4-bromoaniline4-bromo-2,3,5,6-tetrafluorobenzenamine

Show more names

4-bromo-N,N,2,3-tetrafluoroaniline4-Bromo-2,3,5,6-tetrafluoroaniline98%4-Bromo-2,3,5,6-tetrafluoroaniline 98%4-Bromo-2,3,5,6-tetrafluoraniline, 98%4-BROMO-2,3,5,6-TETRAFLUOROANILINE ISO 9001：2015 REACH

SCHEMBL1335611AKOS0037910364-bromo-2,3,5,6-tetrafluoro-anilinePS-10128CS-01207474-bromo-2,3,5,6-tetrafluorophenylamineAMY14413FT-0617730

Database identifiers

CAS: 1998-66-9
PubChem CID: 618671
DTXSID: DTXSID80347182
EC Number: 627-662-9

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 59 · 59-61 °C (lit.)
Boiling point: 104 · 104-106 °C(Press: 15 Torr)
Density: 1.955 · 1.955±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: -0.92 · -0.92±0.10(Predicted)
color: Pale beige
InChI: InChI=1S/C6H2BrF4N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
InChIKey: LZUYSMHNMFCPBF-UHFFFAOYSA-N
SMILES: C1(N)=C(F)C(F)=C(Br)C(F)=C1F
CAS DataBase Reference: 1998 · 1998-66-9(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
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2921420090 · 2921420090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2921420090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338