3,5-Dinitrobenzenemethanol

C₇H₆N₂O₅CAS 71022-43-0198.13 g/mol

Open in Covalent MOL file

Alcohol Nitro

Properties

Molecular formula: C₇H₆N₂O₅
Molar mass: 198.13 g/mol
Exact mass: 198.0277 Da
Melting point: 89 °C
logP: 1.00Crippen estimate
Polar surface area: 106.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 33 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

71022-43-0

SMILES

O=[N+]([O-])c1cc(CO)cc([N+](=O)[O-])c1

InChIKey

GPHYIQCSMDYRGJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2

Weigh it out

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

Names and synonyms

4 names

Benzenemethanol, 3,5-dinitro-
Benzyl alcohol, 3,5-dinitro-
3,5-Dinitrobenzyl alcohol
(3,5-Dinitro-phenyl)-methanol

Work with 3,5-Dinitrobenzenemethanol

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

3-Nitrobenzyl alcohol619-25-068 % similar 4-Nitrobenzyl alcohol619-73-866 % similar 1,3,5-Trinitrobenzene99-35-463 % similar 3,5-Dinitrobenzyl chloride74367-78-560 % similar (4,4'-Dinitro-[1,1'-biphenyl]-2,2'-diyl)dimethanol5047-02-953 % similar 1-Bromo-3,5-dinitrobenzene18242-39-250 % similar 3,5-Dinitrobenzonitrile4110-35-450 % similar 4-Hydroxy-3-nitrobenzyl alcohol41833-13-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dinitroanisole119-27-7 1-Methoxy-3,5-dinitrobenzene5327-44-6 2-Methyl-4,6-dinitrophenol534-52-1 2,6-Dinitro-p-cresol609-93-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook