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Bicyclo[4.2.0]octane-7-carbonitrile,7-(1,1-dimethylethyl)-8-oxo- structure
Bicyclo[4.2.0]octane-7-carbonitrile,7-(1,1-dimethylethyl)-8-oxo- structure

Bicyclo[4.2.0]octane-7-carbonitrile,7-(1,1-dimethylethyl)-8-oxo-

Iupac Name:ethenyl(trimethoxy)silane
CAS No.:2768-02-7
Molecular Weight:148.23
1. Names and Identifiers
1.1 Name
Bicyclo[4.2.0]octane-7-carbonitrile,7-(1,1-dimethylethyl)-8-oxo-
1.2 Synonyms

57681-20-6 7-Cyano-7-tert-butylbicyclo[4.2.0]octan-8-one 7-tert-butyl-8-oxobicyclo[4.2.0]octane-7-carbonitrile 8-tert-butyl-7-oxobicyclo[4.2.0]octane-8-carbonitrile AC1L7RHL DTXSID20311206 NSC 240462 nsc240462 OR288020

1.3 CAS No.
2768-02-7
1.4 CID
76004
1.5 Molecular Formula
C30H28CL2F6N4O2S (isomer)
1.6 Inchi
InChI=1S/C5H12O3Si/c1-5-9(6-2,7-3)8-4/h5H,1H2,2-4H3
1.7 InChkey
NKSJNEHGWDZZQF-UHFFFAOYSA-N
1.8 Canonical Smiles
CO[Si](C=C)(OC)OC
1.9 Isomers Smiles
CO[Si](C=C)(OC)OC
2. 3D Conformer
3. Properties
3.1 Density
1.231
3.2 Melting Point
<-70°C
3.3 Boiling Point
236.1°Cat760mmHg
3.4 Vapour
16.4mmHg at 25°C
3.5 Refractive Index
n20/D 1.392(lit.)
3.6 Flash Point
248.1°C
4. Safety and Handling
4.1 Risk Statements
10-36/37/38-20
4.2 Safety Statements
26-36/37/39-37/39-16
4.3 HazardClass
3
4.3 Hazard Note
H225; H332
4.4 PackingGroup
III
4.5 Transport
UN 1993 3/PG 2
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H332 Harmful if inhaled

H373 May cause damage to organs through prolonged or repeated exposure

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P314 Get medical advice/attention if you feel unwell.

Storage

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:148.23g/mol
  • Molecular Formula:C30H28CL2F6N4O2S
  • Compound Is Canonicalized:True
  • Exact Mass:148.056
  • Monoisotopic Mass:148.056
  • Complexity:81.9
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.7A^2
  • Heavy Atom Count:9
  • 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: AAADccBgMAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGhAAAEAAAACAIAJCAAAAAACA AAACAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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