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

HCID 2736166CAS 1978-20-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIKey
QGNGVSKFAUEJDF-UHFFFAOYSA-N
Molecular formula
C8H3F6NO2
Average molar mass
259.1 g/mol
Monoisotopic mass
259.00679766

Names & identifiers

Preferred name
4-Nitro-1,2-bis(trifluoromethyl)benzene
IUPAC
4-nitro-1,2-bis(trifluoromethyl)benzene
English name
3,4-Bis(trifluoromethyl)nitrobenzene
Molecular formula
C8H3F6NO2
Molecular weight
259.11

Names & synonyms

4-nitro-1,2-bis(trifluoromethyl)benzene1978-20-7DTXSID50371176RefChem:294969DTXCID603222103,4-Bis(trifluoromethyl)nitrobenzeneMFCD00728841Benzene, 4-nitro-1,2-bis(trifluoromethyl)-1,2-bis(trifluoromethyl)-4-nitrobenzeneSCHEMBL145308SCHEMBL1999857SBB055058
Show more names
4-nitro-1,2-di(trifluoromethyl)benzene3,4-BIS(TRIFLUOROMETHYL)NITROBENZENE, 97% MIN.3,4-Bis(trifluoromethyl)nitrobenzene AldrichCPR1,2-Bis(trifluoromethyl)-4-nitrobenzene, alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-4-nitro-o-xylene
AKOS003587387KE-0208SY256735DB-044985CS-0205908F137463,4-Bis(trifluoromethyl)nitrobenzene, AldrichCPRF062916

Database identifiers

CAS
1978-20-7
PubChem CID
2736166
DTXSID
DTXSID50371176
EC Number
691-577-3

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
0
Heavy atoms
17

Physicochemical properties

Melting point
23 · 23-25 °C
Boiling point
103 · 103-104°C 18mm
Density
1.539 · 1.539±0.06 g/cm3(Predicted)
form
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

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute 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 information

Hazard Classes and CategoriesEye Irrit. 2 (50%)

Safety data

hs_code
2904990090
risk_code
36/37/38-36
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
T,Xi
hazard_note
Toxic

Chemistry & industry

Applications

Uses3,4-Bis(trifluoromethyl)nitrobenzene is used as reactant in the sythetic preparation of 4,5-bis(trifluoromethyl)benzimidazole.

Upstream & downstream products

Suppliers23 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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