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Substance Name: 2-Hydroxymethyl-2-nitro-1,3-propanediol
RN: 126-11-4
UNII: 3E794G4ZRB
InChIKey: OLQJQHSAWMFDJE-UHFFFAOYSA-N

Note

  • Formaldehyde-releasing cutting oil biocide implicated in allergic contact dermatitis.

Molecular Formula

  • C4-H9-N-O5

Molecular Weight

  • 151.117
 
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Names and Synonyms

Name of Substance

  • 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
  • 2-(Hydroxymethyl)-2 nitro-1,3-propanediol
  • 2-(Hydroxymethyl)-2-nitro-1,3-propanediol
  • 2-Hydroxymethyl-2-nitro-1,3-propanediol
  • 2-Nitro-2-(hydroxymethyl)-1,3-propanediol
  • Trimethylolnitromethane
  • Tris(hydroxymethyl)nitromethane

Synonyms

  • 1,1,1-Tris(hydroxymethyl)nitromethane
  • 2-(Hydroxymethyl)-2-nitro-1,3-propanediol
  • 2-(Hydroxymethyl)-2-nitropropanediol
  • 2-Hydroxymethyl-2-nitropropane-1,3-diol
  • 2-Nitro-2-(hydroxymethyl)-1,3-propanediol
  • AI3-02259
  • Caswell No. 495
  • Cimcool wafers
  • EINECS 204-769-5
  • EPA Pesticide Chemical Code 083902
  • HSDB 6810
  • Isobutylglycerol, nitro-
  • Methane, trimethylolnitro-
  • Nitroisobutylglycerol
  • Nitrotris(hydroxymethyl)methane
  • NSC 17675
  • Trihydroxymethylnitromethane
  • Trimethylolnitromethane
  • Tris nitro
  • Tris(hydroxymethyl)nitromethane
  • UNII-3E794G4ZRB

Systematic Names

  • 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
  • Nitromethylidynetrimethanol

Superlist Names

  • 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
  • 2-(Hydroxymethyl)-2-nitro-1,3-propanediol

Registry Numbers

CAS Registry Number

  • 126-11-4

FDA UNII

  • 3E794G4ZRB

System Generated Number

  • 0000126114

Structure Descriptors

InChI

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

InChIKey

OLQJQHSAWMFDJE-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 4gm/kg (4000mg/kg)   Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 11(1), Pg. 73, 1977.
mouse LD50 oral 1900mg/kg (1900mg/kg)   Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 1198, 1966.
rabbit LDLo oral 250mg/kg (250mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA		 Journal of Industrial Hygiene and Toxicology. Vol. 22, Pg. 315, 1940.
rat LD50 oral 1900mg/kg (1900mg/kg)   Industrial Medicine and Surgery. Vol. 39, Pg. 56, 1970.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 165 deg C   EXP
log P (octanol-water) -1.660 (none)   EST
Water Solubility 2.20E+06 mg/L 20 EXP
Vapor Pressure 1.54E-06 mm Hg 25 EST
Henry's Law Constant 4.82E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.92E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.