Related Searches: 1,1,1,3,3,3-Hexamethyldisilazane, hexamethyldisilazane, 1,1,1,3,3,3-Hexafluoro-2-propanol

1,1,1,3,3,3-Hexamethyldisilazane(CAS No. 999-97-3)

1,1,1,3,3,3-Hexamethyldisilazane C6H19NSi2 (cas 999-97-3) Molecular Structure

999-97-3 Structure

Identification and Related Records

【Name】
1,1,1,3,3,3-Hexamethyldisilazane
【CAS Registry number】
999-97-3
【Synonyms】
HMDS
Hexamethyldisilazane
DYNASYLAN HMDS
Bis(trimethylsilyl)amine
1,1,1,3,3,3,-HEXAMETHYLDISILA-
【EINECS(EC#)】
213-668-5
【Molecular Formula】
C6H19NSi2 (Products with the same molecular formula)
【Molecular Weight】
161.39
【Inchi】
InChI=1/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3
【InChIKey】
FFUAGWLWBBFQJT-UHFFFAOYSA-N
【Canonical SMILES】
C[Si](C)(C)N[Si](C)(C)C
【MOL File】
999-97-3.mol

Chemical and Physical Properties

【Appearance】
Clear liquid
【Density】
0.765
【Melting Point】
-78℃
【Boiling Point】
125℃
【Refractive Index】
1.4069-1.4089
【Flash Point】
20℃
【Water】
REACTS
【Solubilities】
Insoluble
【Color/Form】
Colorless liquid
【Storage temp】
2-8°C
【Spectral properties】
Index of refraction = 1.4090 @ 20 deg C
IR: 4835 (Coblentz Society spectral collection)
MASS: 63368 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
H-1 NMR: 19934 (Sadtler Research Laboratories spectral collection)
【Computed Properties】
Molecular Weight:161.39276 [g/mol]
Molecular Formula:C6H19NSi2
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:2
Exact Mass:161.105603
MonoIsotopic Mass:161.105603
Topological Polar Surface Area:12
Heavy Atom Count:9
Formal Charge:0
Complexity:76.2
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
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
C:Corrosive
【Risk Statements】
R11;R20/21/22;R34
【Safety Statements 】
S16;S26;S36/37/39;S45
【HazardClass】
3
【Hazard Note】

Flammable

【Safety】

Moderately toxic by ingestion and intraperitoneal routes. Questionable carcinogen with experimental tumorigenic data. A dangerous fire hazard when exposed to heat or flame; can react vigorously with oxidizing materials. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: ?F,? C,? Xn
The Risk Statements information of? Hexamethyldisilazane (CAS NO.999-97-3):
11:? Highly Flammable?
34:? Causes burns?
20/21/22:? Harmful by inhalation, in contact with skin and if swallowed?
The Safety Statements information of? Hexamethyldisilazane (CAS NO.999-97-3):
16:? Keep away from sources of ignition - No smoking?
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
45:? In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)?
36/37/39:? Wear suitable protective clothing, gloves and eye/face protection?
RIDADR: UN 3286 3/PG 2
WGK Germany: 2
RTECS: JM9230000
F: 21
Hazard Note: Flammable
TSCA: Yes
HazardClass: 3
PackingGroup: II

【PackingGroup 】
II
【Sensitive】
Moisture Sensitive
【Skin, Eye, and Respiratory Irritations】
Causes severe burns to eyes and irritation of the skin.
【Transport】
UN 3286
【Fire Potential】
Measurements of the autoignition temperatures for several series of mono-,di-, tri- and tetra-alkylsilanes showed that the ease of oxidation decrease with increasing substitution. /Hexamethylsilazane is an/ easily ignited or pyrophoric compound.
【Formulations/Preparations】
1,1,1,3,3,3-Hexamethyldisilazane is available in concentrations ranging in activity from 5 to 100%. In solutions, HMDS is normally mixed with solvents such as xylene, stoddard solvent, ethylene glycol and carbon tetrafluoride.
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
Causes severe burns to eyes and irritation of the skin.
【Octanol/Water Partition Coefficient】
log Kow = 2.62 /Estimated/
【Report】

Reported in EPA TSCA Inventory.

【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Consumption Patterns

(1980) About 303X10+3 L of 100% active HMDS was consumed by the semiconductor industry in the United States.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents employed in the preparation of histologic or pathologic specimens for the purpose of maintaining the existing form and structure of all of the constituent elements. Great numbers of different agents are used; some are also decalcifying and hardening agents. They must quickly kill and coagulate living tissue.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 390(SRC), determined from a structure estimation method(2), indicates that hexamethyldisilazane is expected to have moderate mobility in soil(SRC). Volatilization of hexamethyldisilazane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 8.7X10-5 atm-cu m/mole(SRC), using a fragment constant estimation method(3). The potential for volatilization of hexamethyldisilazane from dry soil surfaces may exist(SRC) based upon a vapor pressure of 13.8 mm Hg(4).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 390(SRC), determined from a structure estimation method(2), indicates that hexamethyldisilazane may adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 8.7X10-5 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 9.9 hours and 8.9 days, respectively(SRC). The pKa of hexamethyldisilazane is 7.55(5), indicating that this compound will partially exist in cation form in the environment and cations generally adsorb more strongly to organic carbon and clay than their neutral counterparts(6). According to a classification scheme(7), an estimated BCF of 21(SRC), from an estimated log Kow of 2.6(8) and a regression-derived equation(9), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Hexamethyldisilazane is expected to hydrolyze slowly in water(5,10,11), although actual rate data for this compound were not located.
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), hexamethyldisilazane, which has a vapor pressure of 13.8 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase hexamethyldisilazane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 18 days(SRC), calculated from its rate constant of 9.0X10-13 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3).

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