4-Chloro-3,5-dinitrobenzotrifluoride - CAS 393-75-9

Name: 4-Chloro-3,5-dinitrobenzotrifluoride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023950
Product Name:	4-Chloro-3,5-dinitrobenzotrifluoride
CAS:	393-75-9
Synonyms:	2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene

Technical Data

IUPAC Name:	2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
Description:	4-Chloro-3,5-dinitrobenzotrifluoride (CAS# 393-75-9) is an environmental toxin which is a water contaminant. It can also be used with combination of succinate to inhibit mitochondrial respiration.
Molecular Weight:	270.55
Molecular Formula:	C7H2ClF3N2O4
Canonical SMILES:	C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F
InChI:	InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChI Key:	HFHAVERNVFNSHL-UHFFFAOYSA-N
Boiling Point:	>250 °C
Melting Point:	50-55 °C (lit.)
Flash Point:	126 °C
Purity:	98 %
Density:	1.6 g/cm³
Appearance:	Yellow crystals.
MDL:	MFCD00007068
LogP:	4.22160
Vapor Pressure:	0.000134 [mmHg]

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H310 (44.66%): Fatal in contact with skin [Danger Acute toxicity, dermal]; H311 (54.37%): Toxic in contact with skin [Danger Acute toxicity, dermal]; H315 (61.17%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (60.19%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113214087-A	Preparation method and application of 4-chloro-3, 5-dinitro-benzotrifluoride	20210506
CN-113121356-A	Automatic power continuous nitration method and device	20210323
CN-111961095-A	Ionic liquid compound for preventing and treating plant virus diseases and preparation and application thereof	20200904
CN-111205187-A	Preparation method of 4-chloro-3, 5-dinitrobenzotrifluoride	20200316
WO-2021066639-A1	Virucidal effect of a tryptophan derivative in plants	20191001

PMID	Publication Date	Title	Journal
21429824	20110415	Determination of tobramycin in soil by HPLC with ultrasonic-assisted extraction and solid-phase extraction	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
19854347	20091110	High-performance liquid chromatographic method for determination of amino acids by precolumn derivatization with 4-chloro-3,5-dinitrobenzotrifluoride	Analytica chimica acta
19633831	20090901	Ion-pairing high-performance liquid chromatography determination of amitrole in apple after solid-phase extraction and precolumn derivatization	Analytical and bioanalytical chemistry
19551741	20090701	Solid-phase extraction and residue determination of glyphosate in apple by ion-pairing reverse-phase liquid chromatography with pre-column derivatization	Journal of separation science
19425574	20090610	Determination of amitrole in environmental water samples with precolumn derivatization by high-performance liquid chromatography	Journal of agricultural and food chemistry

Complexity:	303
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	269.9655187
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	269.9655187
Rotatable Bond Count:	0
Topological Polar Surface Area:	91.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5