2- (Hydroxymethyl) -2-nitro-1,3-propanediol

CAT: 0926-AAA12611-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-AAA12611-01Size:0.25 g

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CAS Number

126-11-4

MDL Number

MFCD00007395

Smiles

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

Molecular Formula

C4H9NO5

Molecular Weight

151.12 g/mol

Controlled

Chemical Information

Tris(hydroxymethyl)nitromethane

formaldehyde-releasing cutting oil biocide implicated in allergic contact dermatitis

CAS Number	126-11-4
PubChem CID	31337
IUPAC Name	2-(hydroxymethyl)-2-nitropropane-1,3-diol
Molecular Formula	C4H9NO5
Molecular Weight	151.12
XLogP	-2.2
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	10
Formal Charge	0
Complexity	107

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

InChIKey

OLQJQHSAWMFDJE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 126-11-4

CID: 31337

Formula: C4H9NO5

MW: 151.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	151.12
XLogP3	-2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	151.04807239
Monoisotopic Mass	151.04807239
Topological Polar Surface Area	107 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	107
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FH152410-01	2- (Hydroxymethyl) -1,3-propanediol
BAA79490-01	2-Nitro-1,3-propanediol
UAA18465	2- (Bromomethyl) -2- (hydroxymethyl) -1,3-propanediol
FB01194-01	2-Bromo-2-nitro-1,3-propanediol
RDA64824-01	2,2-Bis (hydroxymethyl) -1,3-propanediol allyl ether
FN96296-01	3-[[2-Nitro-4- (Trifluoromethyl) Phenyl]Amino]-1,2-Propanediol
UAA82687	3- (2-Hydroxyphenoxy) -1,2-propanediol
FM41694-01	3-Mercapto-1,2-propanediol
FM34459-01	2-Methyl-1,3-propanediol
FA180508-01	2-Allyl-1,3-propanediol

Catalog	Name
H14600-01	2- (Hydroxymethyl) -2-nitro-1,3-propanediol 98%
H14610-01	2- (Hydroxymethyl) -2-nitro-1,3-propanediol 50% aqueous solution
sc-230411	2-Hydroxymethyl-1,3-propanediol
OR1010431-01	2-Ethyl-2- (Hydroxymethyl) -1,3-Propanediol
OR470765	2- (Hydroxymethyl) -2-phenyl-1,3-propanediol
RG-M200911-01	2- (Hydroxymethyl) -2-nitroso-1,3-propanediol
OR1010432-01	2-Ethyl-2-Hydroxymethyl-1,3-Propanediol Trimethacrylate
TRC-B713460-25MG	2-tert-Butyl-2-(hydroxymethyl)-1,3-propanediol
OR1010487-01	2-Hydroxymethyl 2- (4-Pyridyl) -1,3-Propanediol
229691-01	2-Amino-2- (hydroxymethyl) -1,3-propanediol hydrochloride 99+%