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Home> Encyclopedia > Hot Product Listed 2   > 2,4-dichloro-3,5-dinitrobenzotrifluoride
29091-09-6 structure

2,4-dichloro-3,5-dinitrobenzotrifluoride

Iupac Name:2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
CAS No.:29091-09-6
EINECS(EC#): 249-420-8
Molecular Weight:304.99
Molecular Formula:C7HCl2F3N2O4 (isomer)
Names and Identifiers
Synonyms

091d096 1,3-dichloro-2,6-dinitro-4-trifluoromethylbenzene 2-(3-(1h-benzo[d]imidazol-2-yl)phenyl)-1h-benzo[d]imidazole 2,4-chloro-3,5-dinitrobenzotrifluoride 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-benzene 2,4-dichloro-3,5-dinitro benzotrifluoride 2,4-dichloro-3,5-dinitro-benzotrifluoride 2,4-dichloro-3,5-dinitrobenzotrifluoride, aldrichcpr 2,4-dichloro-alpha,alpha,alpha-trifluoro-3,5-dinitrotoluene 29091-09-6 A5535 AC-13855 AC1L3S50 AC1Q4JIS AJ-33895 AK-87952 AKOS015889877 ANW-74026 AS04669 AS-12566 AX8010613 benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl) benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)- c-19002 c7hcl2f3n2o4 cas-29091-09-6 cc-07313 CHEMBL3185425 CJ-07882 CJ-33513 CTK8C5085 D3315 DPQYRXNRGNLPFC-UHFFFAOYSA-N dsstox_cid_24639 dsstox_gsid_44639 dsstox_rid_80369 DTXSID7044639 EC 249-420-8 einecs 249-420-8 FT-0610002 I01-3571 K-7140 KB-105407 KS-0000101P KSC925A8L MCULE-8427935603 mfcd00042480 MOLPORT-001-773-158 NCGC00256855-01 pc2395 PF10189 PUBCHEM5443 RTR-012723 SBB063991 SCHEMBL2054426 ST50827074 SY019186 tox21_302530 unii-upf413436j UPF413436J VZ22493 W-107006 ZINC2168652 zx-ap004598

Inchi
InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
InChkey
DPQYRXNRGNLPFC-UHFFFAOYSA-N
Canonical Smiles
C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)C(F)(F)F
Isomers Smiles
C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)C(F)(F)F
Properties
Appearance
Weak yellow crystal
Density
1.788
Melting Point
76-78℃
Boiling Point
314.7 °C at 760 mmHg
Vapour
0.000849mmHg at 25°C
Refractive Index
1.547
Flash Point
144.1 °C
Solubility
Insoluble
HS Code
2904909090
Safety and Handling
Hazard Codes
Xi; T
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
HazardClass
6.1
PackingGroup
III
Transport
2811
Specification

The IUPAC name of 2,4-Dichloro-3,5-dinitrobenzotrifluoride is 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene. With the CAS registry number 29091-09-6, it is also named as Benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-. And it is white to light yellow crystal powder which is toxic. In addition, 2,4-Dichloro-3,5-dinitrobenzotrifluoride is used as intermediate in pesticide, medicine and organic synthesis.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 169.32; (6)ACD/KOC (pH 5.5): 1370.64; (7)ACD/KOC (pH 7.4): 1370.64; (8)#H bond acceptors: 6; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.547; (12)Molar Refractivity: 54.11 cm3; (13)Molar Volume: 170.5 cm3; (14)Polarizability: 21.45×10-24 cm3; (15)Surface Tension: 47.2 dyne/cm; (16)Enthalpy of Vaporization: 53.37 kJ/mol; (17)Vapour Pressure: 0.000849 mmHg at 25°C; (18)Exact Mass: 303.926547; (19)MonoIsotopic Mass: 303.926547; (20)Topological Polar Surface Area: 91.6; (21)Heavy Atom Count: 18; (22)Complexity: 356.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. 

People can use the following data to convert to the molecule structure. 
1. SMILES: FC(F)(F)c1cc(c(Cl)c([N+]([O-])=O)c1Cl)[N+]([O-])=O;
2. InChI: InChI=1/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:304.99g/mol
  • Molecular Formula:C7HCl2F3N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:303.927
  • Monoisotopic Mass:303.927
  • Complexity:356
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:91.6A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcQBjOYAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQIEAAAADAqBGDAwwIAQQACB AiRCQwCCAAAgBgAgiAAAZooIICKB0tGAIABggAAIyAcQgAAOBABAQASBABAIAICACQIAIAAAAAAA AA==
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