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trimethyl(8-trimethylsilylocta-2,6-dienyl)silane structure
trimethyl(8-trimethylsilylocta-2,6-dienyl)silane structure

trimethyl(8-trimethylsilylocta-2,6-dienyl)silane

Iupac Name:5-bromo-1,2,3-trifluorobenzene
CAS No.:138526-69-9
Molecular Weight:210.981
1. Names and Identifiers
1.1 Name
trimethyl(8-trimethylsilylocta-2,6-dienyl)silane
1.2 CAS No.
138526-69-9
1.3 CID
611409
1.4 Molecular Formula
C7H14O2SI (isomer)
1.5 Inchi
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
1.6 InChkey
HKJCELUUIFFSIN-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=C(C=C(C(=C1F)F)F)Br
1.8 Isomers Smiles
C1=C(C=C(C(=C1F)F)F)Br
2. 3D Conformer
3. Properties
3.1 Melting Point
<-20 oC
3.2 Vapour
1.6mmHg at 25°C
3.3 Refractive Index
1.481-1.483
4. Safety and Handling
4.1 Risk Statements
R10;R38;R40;R41;R51/53
4.2 Safety Statements
S23;S26;S36/37/39;S61
4.3 HazardClass
3
4.3 PackingGroup
III
4.4 Transport
UN 1993
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Serious eye damage, Category 1

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H315 Causes skin irritation

H318 Causes serious eye damage

H351 Suspected of causing cancer

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:210.981g/mol
  • Molecular Formula:C7H14O2SI
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:209.929
  • Monoisotopic Mass:209.929
  • Complexity:108
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcQBgAYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACA ACBCAAACAAAgAAQAiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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