Tris(hydroxymethyl)nitromethane

C₄H₉NO₅CAS 126-11-4151.12 g/mol

Open in Covalent MOL file

Alcohol Nitro

Properties

Molecular formula: C₄H₉NO₅
Molar mass: 151.12 g/mol
Exact mass: 151.0481 Da
Density: 1.46 g/mL
Melting point: 165 °C
logP: -2.02Crippen estimate
Polar surface area: 103.8 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 4

Hazards

Warning

H302+H332 Harmful if swallowed or if inhaled58.6% of notifiers
H302 Harmful if swallowed86.4% of notifiers
H315 Causes skin irritation37.7% of notifiers
H319 Causes serious eye irritation37.7% of notifiers
H332 Harmful if inhaled59.3% of notifiers
H335 May cause respiratory irritation24.1% of notifiers
H400 Very toxic to aquatic life58% of notifiers
H410 Very toxic to aquatic life with long lasting effects58% of notifiers

Aggregated from 162 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

126-11-4

SMILES

O=[N+]([O-])C(CO)(CO)CO

InChIKey

OLQJQHSAWMFDJE-UHFFFAOYSA-N

InChI

InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

Weigh it out

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

Names and synonyms

15 names · show all

1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
2-(Hydroxymethyl)-2-nitro-1,3-propanediol
Isobutylglycerol, nitro-
2-Nitro-2-(hydroxymethyl)-1,3-propanediol
Trihydroxymethylnitromethane
Trimethylolnitromethane
Nitroisobutylglycerol
2-(Hydroxymethyl)-2-nitropropanediol
Nitrotris(hydroxymethyl)methane
1,3-Dihydroxy-2-(hydroxymethyl)-2-nitropropane
Tris nitro
Nitrotrimethylolmethane
NSC 17675
NSC 2344
1-Nitro-1,1,1-tris(hydroxymethyl)methane

Work with Tris(hydroxymethyl)nitromethane

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

Bronopol52-51-756 % similar 2,2-Dibromo-2-nitroethanol69094-18-456 % similar 2-Methyl-2-nitro-1,3-propanediol77-49-656 % similar Tetranitromethane509-14-843 % similar 2,2,4-Trimethyl-4-nitropentane5342-78-939 % similar Dmdnb3964-18-938 % similar 2-Methyl-2-nitropropane594-70-738 % similar Chloropicrin76-06-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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