5-Nitroguaiacol

C₇H₇NO₄CAS 636-93-1169.14 g/mol

Open in Covalent MOL file

Ether Nitro Phenol

Properties

Molecular formula: C₇H₇NO₄
Molar mass: 169.14 g/mol
Exact mass: 169.0375 Da
Melting point: 103–104 °C
logP: 1.31Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed91.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

636-93-1

SMILES

COc1ccc([N+](=O)[O-])cc1O

InChIKey

KXKCTSZYNCDFFG-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Phenol, 2-methoxy-5-nitro-
Guaiacol, 5-nitro-
2-Methoxy-5-nitrophenol
3-Hydroxy-4-methoxynitrobenzene
4-Nitro-2-hydroxyanisole
3-Nitro-6-methoxyphenol
2-Hydroxy-4-nitroanisole

Work with 5-Nitroguaiacol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

5-Nitroguaiacol sodium salt67233-85-6Salt

Similar compounds

1,2-Dimethoxy-4-nitrobenzene709-09-171 % similar 1-Methoxy-2-methyl-4-nitrobenzene50741-92-969 % similar 2-Methoxy-5-nitroaniline99-59-269 % similar 2,4-Dinitroanisole119-27-767 % similar 2-Methoxy-4-nitroaniline97-52-965 % similar 2-Methoxy-5-nitroaniline hydrochloride67827-72-964 % similar 2-Fluoro-1-methoxy-4-nitrobenzene455-93-663 % similar 2-Chloro-1-methoxy-4-nitrobenzene4920-79-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methoxy-3-nitrophenol15174-02-4 4-Methoxy-2-nitrophenol1568-70-3 3-Methoxy-4-nitrophenol16292-95-8 2-Methoxy-4-nitrophenol3251-56-7 N-Succinimidyl acrylate38862-24-7 4-Hydroxy-3-nitrobenzyl alcohol41833-13-0 3,4,5-Trihydroxybenzamide618-73-5 5-Methoxy-2-nitrophenol704-14-3

Elsewhere

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