4-Nitro-1,2-bis(trifluoromethyl)benzene

3,4-Bis(trifluoromethyl)nitrobenzene · 4-nitro-1,2-di(trifluoromethyl)benzene · 1,2-BIS(TRIFLUOROMETHYL)-4-NITROBENZENE · 4-Nitro-1,2-bis(trifluoromethyl)benzene · Benzene, 4-nitro-1,2-bis(trifluoromethyl)- · 3,4-BIS(TRIFLUOROMETHYL)NITROBENZENE, 97% MIN. · 3,4-Bis(trifluoromethyl)nitrobenzene AldrichCPR · 1,2-Bis(trifluoromethyl)-4-nitrobenzene, alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-4-nitro-o-xylene

https://huagongshe.com/en/chemical/2736166

4-Nitro-1,2-bis(trifluoromethyl)benzene molecular structure

Identifiers & Physical Properties

CAS No.	1978-20-7
Molecular formula	C8H3F6NO2
Average molar mass	259.1 g/mol
Monoisotopic mass	259.00679766 g/mol
SMILES	O=[N+]([O-])c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIKey	QGNGVSKFAUEJDF-UHFFFAOYSA-N
PubChem CID	2736166
EC No.	691-577-3
DTXSID	DTXSID50371176

Chemical & Physical Properties

XLogP	3.5
Topological polar surface area	45.8
Hydrogen bond donors	0
Hydrogen bond acceptors	8
Rotatable bonds	0
Heavy atoms	17
Formal charge	0
Complexity	294
Melting point	23-25 °C
Boiling point	103-104°C 18mm
Density	1.539±0.06 g/cm3(Predicted)
Physical state	solid
InChI	1S/C8H3F6NO2/c9-7(10,11)5-2-1-4(15(16)17)3-6(5)8(12,13)14/h1-3H
InChIKey	QGNGVSKFAUEJDF-UHFFFAOYSA-N
SMILES	FC(F)(F)c1c(ccc(c1)[N+](=O)[O-])C(F)(F)F
UNSPSC Code	12352200
NACRES	NA.21
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H319
GHS precautionary statements	P305+P351+P338
Hazard symbols	T,Xi
Risk statements (R)	36/37/38-36
Safety statements (S)	26-37/39
Hazard Note	Toxic
Hazard class	IRRITANTEye Irrit. 2
Customs code	2904990090
Storage class	11 - Combustible Solids

Safety & Regulations

GHS classification	DangerH301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P337+P317, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Eye Irrit. 2 (50%)
Customs code	2904990090
Risk statements (R)	36/37/38-36
Signal word	Warning
GHS pictogram	GHS07
Hazard symbols	T,Xi
hazard_note	Toxic
Safety statements (S)	26-37/39
Hazard class	IRRITANTEye Irrit. 2
Storage class	11 - Combustible Solids
GHS hazard statements	H319
GHS precautionary statements	P305+P351+P338

Applications & Uses

Uses

3,4-Bis(trifluoromethyl)nitrobenzene is used as reactant in the sythetic preparation of 4,5-bis(trifluoromethyl)benzimidazole.