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Bicyclo[2.2.1]heptane-2,2,3,3-tetracarbonitrile structure
Bicyclo[2.2.1]heptane-2,2,3,3-tetracarbonitrile structure

Bicyclo[2.2.1]heptane-2,2,3,3-tetracarbonitrile

Iupac Name:1-bromopyrrolidine-2,5-dione
CAS No.:128-08-5
Molecular Weight:177.98406
1. Names and Identifiers
1.1 Name
Bicyclo[2.2.1]heptane-2,2,3,3-tetracarbonitrile
1.2 Synonyms

2,2,3,3-Norbornanetetracarbonitrile(6CI,8CI) 6295-83-6 AC1L67XZ AC1Q4RLY bicyclo[2.2.1]heptane-2,2,3,3-tetracarbonitrile CTK2F8126 DTXSID80287175 NSC 49532 nsc49532

1.3 CAS No.
128-08-5
1.4 CID
67184
1.5 Molecular Formula
C7H5CLO4 (isomer)
1.6 Inchi
InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2
1.7 InChkey
PCLIMKBDDGJMGD-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(=O)N(C1=O)Br
1.9 Isomers Smiles
C1CC(=O)N(C1=O)Br
2. 3D Conformer
3. Properties
3.1 Melting Point
175-178℃
3.2 Boiling Point
209.6°C at 760 mmHg
3.3 Vapour
0.107mmHg at 25°C
3.4 Refractive Index
1.606
3.5 Flash Point
187°C
4. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Oxidizing solids, Category 3

Corrosive to metals, Category 1

Skin irritation, Category 2

Skin sensitization, Category 1B

Eye irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H272 May intensify fire; oxidizer

H290 May be corrosive to metals

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

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

P220 Keep away from clothing and other combustible materials.

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

P234 Keep only in original packaging.

P264 Wash ... thoroughly after handling.

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

P272 Contaminated work clothing should not be allowed out of the workplace.

P273 Avoid release to the environment.

Response

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

P390 Absorb spillage to prevent material damage.

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.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

P391 Collect spillage.

Storage

P406 Store in a corrosion resistant/...container with a resistant inner liner.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:177.98406g/mol
  • Molecular Formula:C7H5CLO4
  • Exact Mass:176.942541
  • Monoisotopic Mass:176.942541
  • Complexity:129
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.4
  • Heavy Atom Count:8
  • 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
7. Similar Structures Products
8. Question & Answer
  • Problem Treating cyclohexanone with N -bromosuccinimide in the presence of carbon tetrachloride gives A . A on treatment with aqueous KOH gives B . Deduce the structures of A and B . Solution A is 2-bromocyclohexanone and B is potassium cyclopentane carboxylate. Questions In the first step, why did...
  • In a titration to determine the amount of vitamin C in an orange juice sample, the following were mixed with water: oxalic acid potassium iodide starch acetic acid Then, the mixture was titrated with a solution of N-bromosuccinimide until the solution turned dark as the starch/iodine/iodide inclusi...
  • General Description N-Bromosuccinimide is five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. N-Bromosuccinimide (NBS) has been extensively used both in the bromination and oxidation of many classes of organic compounds. Introduced originally by Ziegler and ...
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