2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene

HCID 94398

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Substructure search Find similar structures

Basic information

CAS: 29091-09-6
Standard SMILES: O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: DPQYRXNRGNLPFC-UHFFFAOYSA-N
Molecular formula: C7HCl2F3N2O4
Average molar mass: 304.99 g/mol
Monoisotopic mass: 303.92654653

Names & identifiers

Preferred name: 2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
IUPAC: 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
English name: 2,4-Dichloro-3,5-dinitrobenzotrifluoride
Molecular formula: C7HCl2F3N2O4
Molecular weight: 304.99

Names & synonyms

2,4-Dichloro-3,5-dinitrobenzotrifluoride2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzeneBenzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-DTXSID7044639UNII-UPF413436JUPF413436JEINECS 249-420-8DTXCID5024639EC 249-420-82,4-DICHLORO-1-(TRIFLUOROMETHYL)-3,5-DINITROBENZENETOLUENE, 2,4-DICHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-3,5-DINITRO-RefChem:82312

Show more names

2,4-Dichloro-3,5-dinDichloro-3,5-dinitrobenzotriflu2,4-Dichloro-3,5-nitrobenzotrifluoride2,4-Chloro-3,5-dinitrobenzotrifluoride2,4-Dichloro-3,5-dinitrobenzotrifluoride98%2,4-Dichloro-3,5-dinitrobenzotrifluoride>2,4-Dichloro-3,5-dinitrobenzotrifluoride 98%2,4-Dichloro-3,5-dinitrotrifluoromethylbenzene

TOLUENE, 2,4-DICHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-3,5-DINITRO-249-420-829091-09-6MFCD000424802,4-Dichloro-3,5-dinitro benzotrifluorideSCHEMBL2054426CHEMBL3185425SCHEMBL29659699

Database identifiers

CAS: 29091-09-6
PubChem CID: 94398
DTXSID: DTXSID7044639
ChEMBL: CHEMBL3185425
UNII: UPF413436J
EC Number: 249-420-8
Nikkaji: J286.511D

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 91.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 356

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Melting point: 76 · 76-78°C
Boiling point: 291 · 291-294°C
Density: 1.788 · 1.788±0.06 g/cm3(Predicted)
vapor pressure: 0.113 Pa · 0.113Pa at 25℃
Flash point: 110 °C · >110°C
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Light Yellow
BRN: 2062037 · 2062037
InChI: InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
InChIKey: DPQYRXNRGNLPFC-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC(C(F)(F)F)=C(Cl)C([N+]([O-])=O)=C1Cl
LogP: 3.88 · 3.88
CAS DataBase Reference: 29091 · 29091-09-6(CAS DataBase Reference)
FDA UNII: 413436 J · UPF413436J
EPA Substance Registry System: 2 · 2,4-Dichloro-3,5-dinitrobenzotrifluoride (29091-09-6)
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335-H400-H410
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,T,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22-50/53
Safety Statements: 26 · 26-36/37/39-57-36/37
RIDADR: 2811 · 2811
Hazard Note: Irritant/Harmful
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29049090 · 29049090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (99.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-

Status: Active Update: 24-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12251

Hazard Classes and CategoriesSkin Irrit. 2 (99.1%)

Safety data

tsca: TSCA listed
ridadr: 2811
hs_code: 29049090
risk_code: 20/21/22-36/37/38-22-50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,T,Xn
hazard_note: Irritant/Harmful
safety_code: 26-36/37/39-57-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H315-H319-H335-H400-H410
REACH Registrations: Active
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-: ACTIVE

Applications

Uses2,4-Dichloro-3,5-dinitrobenzotrifluoride is a reagent used in the synthesis of kinesin spindle protein inhibitors. Potential use as an alternative to neurotoxic MT inhibitors.