CAS 400-74-8 2-Fluoro-5-nitrobenzotrifluoride (HCID 94954)

Names & identifiers

Preferred name: 2-Fluoro-5-nitrobenzotrifluoride
IUPAC: 1-fluoro-4-nitro-2-(trifluoromethyl)benzene
English name: 2-Fluoro-5-nitrobenzotrifluoride
Molecular formula: C7H3F4NO2
Molecular weight: 209.1

Names & synonyms

2-Fluoro-5-nitrobenzotrifluoride400-74-8alpha,alpha,alpha-2-TetrafluorotolueneQLT47ACG6NNSC-10302DTXSID20193064RefChem:1063103DTXCID30115555206-925-81-Fluoro-4-nitro-2-(trifluoromethyl)benzeneMFCD00024576Benzene, 1-fluoro-4-nitro-2-(trifluoromethyl)-

Show more names

BUTTPARK 45\01-662-Fluoro-5-nitrobenz?,?,?-2-tetrafluorotoluene2-Fluoro-5-Nitrobenzotrifluoriα,α,α-trifluoro-2-nitrotoluene2-Fluor-5-nitrobenzotrifluorid2-fluoro-5-nitrotrifluorotoluol2-fluoro-5-nitrotrifluorotoluene

EINECS 206-925-8UNII-QLT47ACG6N1-fluoro-4-nitro-2-trifluoromethyl-benzene1-fluoro-2-(trifluoromethyl)-4-nitrobenzene2-fluoro-5-nitro-benzotrifluoride2-trifluoromethyl-4-nitro-fluorobenzene1-floro-4-nitro-2-trifluoromethylbenzeneSY001777

Database identifiers

CAS: 400-74-8
PubChem CID: 94954
DTXSID: DTXSID20193064
UNII: QLT47ACG6N
EC Number: 206-925-8
Nikkaji: J213.646E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 225

Experimental & physicochemical properties

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 22 · 22-24°C
Boiling point: 105 · 105-110 °C/25 mmHg (lit.)
Density: 1.522 g/mL · 1.522 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.465(lit.)
Flash point: 197 °F · 197 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Light yellow to Amber to Dark green
Specific Gravity: 1.522 · 1.522
BRN: 1881423 · 1881423
InChI: 1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChIKey: DNTHMWUMRGOJRY-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(F)c(c1)C(F)(F)F
CAS DataBase Reference: 400 · 400-74-8(CAS DataBase Reference)
FDA UNII: 47 ACG6N · QLT47ACG6N
NIST Chemistry Reference: 2 · 2-Fluoro-5-nitrobenzotrifluoride(400-74-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39-23
RIDADR: 2810 · UN2810
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29049090 · 29049090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.6%): 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 48 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 (14.6%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN2810
hs_code: 29049090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-23
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Fluoro-5-nitrobenzotrifluoride may be used in the synthesis of [3-(4-nitro-2-trifluoromethylphenyl)aminophenyl]dihydroxyborane.

General Description2-Fluoro-5-nitrobenzotrifluoride is formed during the fluorodenitration of 2-(4-chlorobenzene sulfonyl)-5-nitrotrifluoride using tetramethyl ammonium fluoride.