4-Nitrocatechol

CAT: 0572-TRC-N491495-1GSize: 1 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-N491495-1GSize:1 g

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CAS Number

3316-09-4

Synonyms

4-Nitro-1,2-benzenediol; 1,2-Dihydroxy-4-nitrobenzene;3,4-Dihydroxy-1-nitrobenzene

Hazard Statement

Not a hazardous substance according to GHS.

Purity

>95% (HPLC)

Smiles

Oc1ccc(cc1O)[N+](=O)[O-]

Molecular Formula

C6H5NO4

Molecular Weight

155.11

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

4-Nitrocatechol

4-nitrocatechol is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a member of catechols and a C-nitro compound. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.

CAS Number	3316-09-4
PubChem CID	3505109
IUPAC Name	4-nitrobenzene-1,2-diol
Molecular Formula	C6H5NO4
Molecular Weight	155.11
XLogP	1.7
Topological Polar Surface Area	86.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	155

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

InChIKey

XJNPNXSISMKQEX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3316-09-4

CID: 3505109

Formula: C6H5NO4

MW: 155.11

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	155.11
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	155.02185764
Monoisotopic Mass	155.02185764
Topological Polar Surface Area	86.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	155
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
TRC-M323730-500MG	4-Methyl-5-nitrocatechol
TRC-M323730-1G	4-Methyl-5-nitrocatechol
TRC-M240405-250MG	3-Methyl-5-nitrocatechol
V094202	D-Valine-2,3,4,4,4,4',4',4'-d8
TRC-C378570-50MG	4-[4-(4-Chlorophenyl)-4-hydroxypiperidine]-4-defluorohaloperidol Decanoate
TRC-C378570-5MG	4-[4-(4-Chlorophenyl)-4-hydroxypiperidine]-4-defluorohaloperidol Decanoate
TRC-C378570-25MG	4-[4-(4-Chlorophenyl)-4-hydroxypiperidine]-4-defluorohaloperidol Decanoate
TRC-B687462-100MG	4-(4'-Bromophenyl)-4-hydroxypiperidine
TRC-C379535-100MG	4-(4-Chlorophenyl)-4-hydroxycyclohexanone
TRC-C378480-5G	4-(4-Chlorophenyl)-4-hydroxypiperidine

Alternative Products

Catalog	Name
sc-238926	4-Nitrocatechol
HY-W066890R-01	4-Nitrocatechol (Standard)
N07880-01	4-Nitrocatechol 97%
282637-01	4-Methyl-5-nitrocatechol
01860 00005	4-Nitrocatechol 97% AR
MBS6034236-01	4-Methyl-5-nitrocatechol (MNC)
sc-238927A	4-Nitrocatechol sulfate dipotassium salt
HY-D1213-01	4-Nitrocatechol sulfate (dipotassium salt)

4-Nitrocatechol

Chemical Information

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