1,3,5-Trichloro-2-nitrobenzene - CAS 18708-70-8

Catalog:	BB014393
Product Name:	1,3,5-Trichloro-2-nitrobenzene
CAS:	18708-70-8
Synonyms:	1,3,5-trichloro-2-nitrobenzene

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Computed Properties

IUPAC Name:	1,3,5-trichloro-2-nitrobenzene
Description:	1,3,5-Trichloro-2-nitrobenzene (CAS# 18708-70-8) is a building block for organic synthesis.
Molecular Weight:	226.44
Molecular Formula:	C6H2Cl3NO2
Canonical SMILES:	C1=C(C=C(C(=C1Cl)[N+](=O)[O-])Cl)Cl
InChI:	InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
InChI Key:	AEBJDOTVYMITIA-UHFFFAOYSA-N
Boiling Point:	303.2 ℃ at 760 mmHg
Melting Point:	160 °F
Density:	1.651 g/cm³
Appearance:	Needles in alcohol or light beige crystals.
MDL:	MFCD00014690
LogP:	4.07820

Publication Number	Title	Priority Date
RU-2752080-C1	Method for obtaining 4,6-dinitro-5,7-dichlorobenzofuroxan	20201221
WO-2021085653-A1	4-aminobut-2-enamide derivatives and salts thereof	20191031
RU-2727654-C1	Agent for complex effect on plants	20190703
WO-2021002781-A1	Agent for a combined effect on plants	20190703
US-2020298212-A1	Iron oxide supported rhodium catalyst for nitroarene reduction	20190320

PMID	Publication Date	Title	Journal
21968121	20111130	Effects of chloride ion on degradation of Acid Orange 7 by sulfate radical-based advanced oxidation process: implications for formation of chlorinated aromatic compounds	Journal of hazardous materials
20207092	20100905	Survey and qualification of internal standards for quantification by 1H NMR spectroscopy	Journal of pharmaceutical and biomedical analysis

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[102388-00-1]
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[865774-78-3]
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GHS Hazard Statement:	H301 (88.37%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P273, P280, P301+P310, P301+P312, P302+P352, P304+P340, P311, P312, P314, P321, P322, P330, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.915111
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	224.915111
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6