4,5-Dimethoxy-2-nitrobenzonitrile - CAS 102714-71-6

Catalog:	BB000925
Product Name:	4,5-Dimethoxy-2-nitrobenzonitrile
CAS:	102714-71-6
Synonyms:	4,5-dimethoxy-2-nitrobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4,5-dimethoxy-2-nitrobenzonitrile
Description:	4,5-Dimethoxy-2-nitrobenzonitrile (CAS# 102714-71-6) is a useful research chemical.
Molecular Weight:	208.17
Molecular Formula:	C9H8N2O4
Canonical SMILES:	COC1=C(C=C(C(=C1)C#N)[N+](=O)[O-])OC
InChI:	InChI=1S/C9H8N2O4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,1-2H3
InChI Key:	NQSQQGDTYKGCOT-UHFFFAOYSA-N
Boiling Point:	398.6 °C at 760 mmHg
Melting Point:	164-168 °C (lit.)
Purity:	95 %
Density:	1.32 g/cm³
Appearance:	White to light yellow crystal powder
MDL:	MFCD00017564
LogP:	2.00688

Publication Number	Title	Priority Date
CN-111499539-A	Aryl cyanide synthesis method using aryl carboxylic acid as raw material	20200420
CN-108503597-A	A kind of high efficiency preparation method of Gefitinib	20180516
CN-108503597-B	A kind of high efficiency preparation method of Gefitinib	20180516
DE-102018201548-A1	Electrolytic composition for electrochemical cell for high temperature applications	20180201
WO-2019149812-A1	Electrolyte composition for electrochemical cell for high-temperature applications	20180201

PMID	Publication Date	Title	Journal
22506397	20111101	[Analyze on volatile compounds of Antrodia camphorata using HS-SPME-GC-MS]	Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[618-40-6]
1-Methyl-1-phenylhydrazine

GHS Hazard Statement:	H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.04840674
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	208.04840674
Rotatable Bond Count:	2
Topological Polar Surface Area:	88.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4