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Home> Hot Product Listed 3   > 3-(Dimethylamino)-2-(methylamino)propenal
100-45-8 structure

3-(Dimethylamino)-2-(methylamino)propenal

Iupac Name:cyclohex-3-ene-1-carbonitrile
CAS No.:100-45-8
Molecular Weight:107.156
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2
InChkey
GYBNBQFUPDFFQX-UHFFFAOYSA-N
Canonical Smiles
C1CC(CC=C1)C#N
Properties
Vapour
0.317mmHg at 25°C
Refractive Index
1.481
Safety and Handling
Risk Statements
20/21/22-36/37/38
Safety Statements
Moderately toxic by ingestion and inhalation. A skin and eye irritant. When heated to decomposition it emits toxic fumes of NOx and CN−. See also NITRILES.
Transport
3276
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:107.156g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:107.073
  • Monoisotopic Mass:107.073
  • Complexity:138
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:23.8A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHAAAAAAADQCBAAAAAAAAAACQ BCBCAAAAAAAgAAAICAAAAAgAgAIAAQAAAAAAgAAIAAsAAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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