Tris(hydroxymethyl)nitromethane - CAS 126-11-4

Catalog:	BB006445
Product Name:	Tris(hydroxymethyl)nitromethane
CAS:	126-11-4
Synonyms:	2-(hydroxymethyl)-2-nitropropane-1,3-diol

Technical Data

IUPAC Name:	2-(hydroxymethyl)-2-nitropropane-1,3-diol
Description:	Tris(hydroxymethyl)nitromethane (CAS# 126-11-4) is a useful research chemical.
Molecular Weight:	151.12
Molecular Formula:	C4H9NO5
Canonical SMILES:	C(C(CO)(CO)[N+](=O)[O-])O
InChI:	InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
InChI Key:	OLQJQHSAWMFDJE-UHFFFAOYSA-N
Boiling Point:	445.6 °C
Melting Point:	160°C (dec.)
Flash Point:	209.3°C
Purity:	97 %
Density:	1.512 g/cm³
Solubility:	Soluble in polar solvents such as methanol and isopropanol. Insoluble in non-polar solvents such as aliphatic and aromatic hydrocarbons.
Appearance:	Clear liquid
Storage:	Keep in dark place, Sealed in dry, Room Temperature
Decomposition:	When heated to decomposition it emits toxic fumes of /nitrogen oxide
MDL:	MFCD00007395
LogP:	-1.49800
Refractive Index:	1.5091 (25°C)
Stability:	Stable at normal temperatures and pressures.
Vapor Pressure:	8.21E-10mmHg at 25°C

GHS Hazard Statement:	H302+H332 (12.41%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-10105350-B2	Cosmetic preservatives as therapeutic corneoscleral tissue cross-linking agents	20140312
US-10292967-B2	Compositions comprising corneoscleral tissue cross-linking agents	20140312
US-2016374992-A1	Cosmetic preservatives as therapeutic corneoscleral tissue cross-linking agents	20140312
US-2019015388-A1	Compositions comprising corneoscleral tissue cross-linking agents	20140312
US-2020138787-A1	Cosmetic preservatives as therapeutic corneoscleral tissue cross-linking agents	20140312

PMID	Publication Date	Title	Journal
22188016	20120120	Synthesis of tris-hydroxymethyl-based nitrone derivatives with highly reactive nitronyl carbon	The Journal of organic chemistry
22016638	20110101	Bioactive compounds and biological activities of Jatropha curcas L. kernel meal extract	International journal of molecular sciences
20573163	20100901	Formaldehyde-releasers: relationship to formaldehyde contact allergy. Part 2: Metalworking fluids and remainder	Contact dermatitis
20670016	20100806	Efficient synthesis of a peculiar vicinal diamine semiochemical from Streptomyces natalensis	Organic letters
19797229	20100201	Aliphatic beta-nitroalcohols for therapeutic corneoscleral cross-linking: chemical mechanisms and higher order nitroalcohols	Investigative ophthalmology & visual science

Complexity:	107
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.04807239
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	151.04807239
Rotatable Bond Count:	3
Topological Polar Surface Area:	107 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-2.2