3,4-Dihydroxy-5-nitrobenzaldehyde

C₇H₅NO₅CAS 116313-85-0183.12 g/mol

Open in Covalent MOL file

Aldehyde Nitro Phenol

Properties

Molecular formula: C₇H₅NO₅
Molar mass: 183.12 g/mol
Exact mass: 183.0168 Da
Melting point: 148–150 °C
logP: 0.82Crippen estimate
Polar surface area: 100.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation

Harmonised EU classification (CLP Annex VI, index 605-039-00-2), via PubChem.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

116313-85-0

SMILES

O=Cc1cc(O)c(O)c([N+](=O)[O-])c1

InChIKey

BBFJODMCHICIAA-UHFFFAOYSA-N

InChI

InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H

Weigh it out

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

Names and synonyms

3 names

Benzaldehyde, 3,4-dihydroxy-5-nitro-
3-Nitro-4,5-dihydroxybenzaldehyde
4,5-Dihydroxy-3-nitrobenzaldehyde

Work with 3,4-Dihydroxy-5-nitrobenzaldehyde

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

Similar compounds

4-Hydroxy-3-nitrobenzaldehyde3011-34-567 % similar 5-Nitrovanillin6635-20-765 % similar 3-Hydroxy-4-nitrobenzaldehyde704-13-264 % similar 3,4,5-Trihydroxybenzaldehyde13677-79-761 % similar 3,5-Dinitrosalicylaldehyde2460-59-558 % similar 3,4,5-Trihydroxybenzaldehyde hydrate207742-88-956 % similar 3,5-Dinitrobenzaldehyde14193-18-151 % similar Styphnic acid82-71-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chelidamic acid138-60-3 3-Hydroxy-2-nitrobenzoic acid602-00-6 5-Hydroxy-2-nitrobenzoic acid610-37-7 4-Hydroxy-3-nitrobenzoic acid616-82-0 3-Hydroxy-4-nitrobenzoic acid619-14-7 2-Hydroxy-4-nitrobenzoic acid619-19-2 3-(5-Nitro-2-furyl)acrylic acid6281-23-8 3-Nitrosalicylic acid85-38-1

Elsewhere

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