Picramic acid

C₆H₅N₃O₅CAS 96-91-3199.12 g/mol

Open in Covalent MOL file

Nitro Phenol Primary amine

Properties

Molecular formula: C₆H₅N₃O₅
Molar mass: 199.12 g/mol
Exact mass: 199.0229 Da
Melting point: 169 °C
Flash point: 210 °C
Water solubility: < 1 g/L (20.5 °C)
logP: 0.79Crippen estimate
Polar surface area: 132.5 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 2

Hazards

Danger

H201 (Deleted) Explosive; mass explosion hazardExplosives
H302 Harmful if swallowedAcute toxicity, oral
H312 Harmful in contact with skinAcute toxicity, dermal
H332 Harmful if inhaledAcute toxicity, inhalation
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 612-034-00-9), via PubChem.

Precautionary statements

P210, P230, P240, P250, P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P370+P380, P372, P373, P401, P501

Identifiers

CAS number

96-91-3

SMILES

Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O

InChIKey

QXYMVUZOGFVPGH-UHFFFAOYSA-N

InChI

InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

Weigh it out

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

Names and synonyms

15 names · show all

1-Hydroxy-2-amino-4,6-dinitrobenzene
NSC 36939
Phenol, 2-amino-4,6-dinitro-
2-Amino-4,6-dinitrophenol
C.I. Oxidation base 21
4,6-Dinitro-2-aminophenol
Fourrine 4R
Fourrine 93
Furro 4R
Zoba 4R
2,4-Dinitro-6-aminophenol
6-Amino-2,4-dinitrophenol
1-Amino-2-hydroxy-3,5-dinitrobenzene
1-Amino-3,5-dinitro-2-hydroxybenzene
NSC 4861

Work with Picramic acid

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.

Sodium picramate831-52-7Salt

Similar compounds

Picric acid88-89-173 % similar Dunnite131-74-867 % similar 2-Amino-4-methyl-6-nitrophenol6265-07-267 % similar 2-Amino-4-chloro-6-nitrophenol6358-08-367 % similar 2-Amino-6-chloro-4-nitrophenol6358-09-467 % similar 2-Chloro-4,6-dinitrophenol946-31-663 % similar 2-Amino-4,6-dinitrotoluene35572-78-261 % similar 2-Methyl-4,6-dinitrophenol534-52-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methyl-3,5-dinitro-1H-pyridin-2-one14150-94-8 O-(2,4-Dinitrophenyl)hydroxylamine17508-17-7

Elsewhere

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