4-Nitrocatechol - CAS 3316-09-4

Catalog:	BB021580
Product Name:	4-Nitrocatechol
CAS:	3316-09-4
Synonyms:	4-nitrobenzene-1,2-diol

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	4-nitrobenzene-1,2-diol
Description:	4-Nitrocatechol can be used as a catalyst and an antibacterial against intestinal bacteria.
Molecular Weight:	155.11
Molecular Formula:	C6H5NO4
Canonical SMILES:	C1=CC(=C(C=C1[N+](=O)[O-])O)O
InChI:	InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChI Key:	XJNPNXSISMKQEX-UHFFFAOYSA-N
Boiling Point:	358.2 ℃ at 760 mmHg
Melting Point:	173-177 ℃
Purity:	95 %
Density:	1.58 g/cm³
Appearance:	Yellow to mustard-colored crystalline powder
MDL:	MFCD00007242
LogP:	1.52920

Publication Number	Title	Priority Date
KR-102252056-B1	Recombinant vector and method for producing reconstituted cytochrome p450 oxygenase-reductase fusion protein using the same	20200513
WO-2021207221-A1	Photocatalysts for water oxidation	20200407
JP-2021143893-A	Quantification method for endocrine disruptors, etc.	20200311
WO-2021181987-A1	Method for determining quantity of endocrine disruptor and like	20200311
CN-111196602-A	Preparation method and application of porous graphene-like nano carbon sheet doped with double hetero atoms	20200109

PMID	Publication Date	Title	Journal
32198085	20200501	Mechanism-based inactivation of cytochrome P450 2D6 by Notopterol	Chemico-biological interactions
31870919	20200201	CYPs-mediated drug-drug interactions on psoralidin, isobavachalcone, neobavaisoflavone and daidzein in rats liver microsomes	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
30599194	20190315	End-product inhibition of skatole-metabolising enzymes CYP1A, CYP2A19 and CYP2E1 in porcine and piscine hepatic microsomes	Toxicology letters
28778369	20170901	Discovery of new leads against Mycobacterium tuberculosis using scaffold hopping and shape based similarity	Bioorganic & medicinal chemistry
24924949	20140805	Inhibition of human cytochrome P450 2E1 and 2A6 by aldehydes: structure and activity relationships	Chemico-biological interactions

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GHS Hazard Statement:	H302 (11.63%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.02185764
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	155.02185764
Rotatable Bond Count:	0
Topological Polar Surface Area:	86.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7