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4-Nitrocatechol

4-Nitrocatechol structure

CAS No:
3316-09-4
Formula:
C6H5NO4
Chemical Name:
4-Nitrocatechol
Synonyms:
1,2-Benzenediol,4-nitro-;Pyrocatechol,4-nitro-;4-Nitro-1,2-benzenediol;4-Nitropyrocatechol;4-Nitrocatechol;4-Nitro-1,2-dihydroxybenzene;1,2-Dihydroxy-4-nitrobenzene;3,4-Dihydroxynitrobenzene;p-Nitrocatechol;4-Nitrobenzcatechin;NSC 80651;3,4-Dihydroxy-1-nitrobenzene;959316-69-9
Categories:
Chemical Reagents > Organic Reagents

Description

yellow to mustard-colored crystalline powder

Solid

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 C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.

4-Nitrocatechol Basic Attributes

Molecular Weight：

155.11

Exact Mass：

155.11

BRN：

1867508

EC Number：

222-009-0

UNII：

SW60NG75EN

NSC Number：

80651

DSSTox ID：

DTXSID10186804

HScode：

2908999090

Characteristics

PSA：

86.3

XLogP3：

1.7

Appearance：

Yellow to mustard Crystalline Powder

Density：

1.6±0.1 g/cm3

Melting Point：

174-176 °C

Boiling Point：

278.88°C (rough estimate)

Flash Point：

168.8±13.6 °C

Refractive Index：

1.668

Water Solubility：

Solubility Very slightly soluble in water; soluble in ethanol

Storage Conditions：

Store below +30°C.

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

2811

wgk germany：

hazard class code：

36/37/38

safety instructions：

Marks：

Precautionary statement(s)：

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, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (11.63%): Harmful if swallowed [Warning Acute toxicity, oral]|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|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

4-nitrocatechol (4NC) is a known human metabolite of 4-Nitrophenol.

MeSH Entry Terms：

4-nitrocatechol

4-Nitrocatechol Use and Manufacturing

Spectrophotometric standard

Computed Properties

Molecular Weight:155.11
XLogP3:1.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:155.02185764
Monoisotopic Mass:155.02185764
Topological Polar Surface Area:86.3
Heavy Atom Count:11
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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