CAS No.77-49-6,2-METHYL-2-NITRO-1,3-PROPANEDIOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77-49-6
Name:	2-METHYL-2-NITRO-1,3-PROPANEDIOL
Article Data:	19

Formula:	C₄H₉NO₄
Molecular Weight:	135.12
Synonyms:	1,1-Dimethylol-1-nitroethane;2-Methyl-2-nitro-1,3-propanediol;2-Nitro-2-methyl-1,3-propanediol;
EINECS:	201-031-4
Density:	1.319 g/cm³
Melting Point:	147-149 °C
Boiling Point:	324.2 ºC at 760 mmHg
Flash Point:	153.3 ºC
Solubility:	Soluble in water
Appearance:	white to yellowish crystals
Risk Codes:	36/37/38
Safety:	24/25
PSA:	86.28000
LogP:	-0.47040

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 2-Nitro-2-Methyl-1,3-Propanediol with CAS registry number of 77-49-6 is also called 1,3-Propanediol,2-methyl-2-nitro-. The IUPAC name is 2-methyl-2-nitropropane-1,3-diol. Its EINECS registry number is 201-031-4. In addition, the molecular formula is C₄H₉NO₄ and the molecular weight is 135.12. It is a kind of white to yellowish crystals.

Physical properties about this chemical are: (1)ACD/LogP: 0.14 ; (2)ACD/LogD (pH 5.5): 0.14; (3)ACD/LogD (pH 7.4): 0.14; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 28.42; (7)ACD/KOC (pH 7.4): 28.42; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 64.28 Å²; (12)Index of Refraction: 1.49; (13)Molar Refractivity: 29.63 cm³; (14)Molar Volume: 102.4 cm³; (15)Polarizability: 11.74 ×10^-24cm³; (16)Surface Tension: 54.6 dyne/cm; (17)Density: 1.319 g/cm³; (18)Flash Point: 153.3 °C; (19)Enthalpy of Vaporization: 65.62 kJ/mol; (20)Boiling Point: 324.2 °C at 760 mmHg; (21)Vapour Pressure: 1.95E-05 mmHg at 25°C.

Uses of 2-Nitro-2-Methyl-1,3-Propanediol: it can react with acetaldehyde to get 2,5-dimethyl-5-nitro-[1,3]dioxane. This reaction will need reagent H₂SO₄. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. During using it, you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C(C)(CO)CO
(2)InChI: InChI=1/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
(3)InChIKey: LOTYADDQWWVBDJ-UHFFFAOYAT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1600mg/kg (1600mg/kg)		Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 11(1), Pg. 73, 1977.
mouse	LD50	oral	6300uL/kg (6.3mL/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"	Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.
mouse	LD50	skin	> 10mL/kg (10mL/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.
rabbit	LDLo	oral	1gm/kg (1000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Journal of Industrial Hygiene and Toxicology. Vol. 22, Pg. 315, 1940.
rat	LDLo	oral	2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Journal of Industrial Hygiene and Toxicology. Vol. 22, Pg. 315, 1940.