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Home> Hot Product Listed A   > AKOS004898430
78-67-1 structure

AKOS004898430

Iupac Name:2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
CAS No.:78-67-1
Molecular Weight:164.20768
Molecular Formula:C20H26N4O3 (isomer)
Names and Identifiers
Synonyms

benzo[c]isothiazol-3-yl[(3,5-dimethylisoxazol-4-yl)sulfonyl]amine BG00638897 MCULE-3093274763 MOLPORT-009-650-550 n-(2,1-benzothiazol-3-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide ST51067822 STL158968 STOCK7S-05896 ZINC49545868

Inchi
InChI=1/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3/b12-11+
InChkey
OZAIFHULBGXAKX-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C#N)N=NC(C)(C)C#N
Isomers Smiles
CC(C)(C#N)N=NC(C)(C)C#N
Properties
Melting Point
102-104℃
Vapour
0.01 mmHg
Refractive Index
1.49
HS Code
2927000090
Safety and Handling
Risk Statements
R2;R11;R20/22;R52/53
Safety Statements
S39;S41;S47;S61
HazardClass
4.1
PackingGroup
II
Transport
UN 2952/3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Self- reactive substances and mixtures, Type C

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H242 Heating may cause a fire

H302 Harmful if swallowed

H332 Harmful if inhaled

H412 Harmful 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.

P234 Keep only in original packaging.

P235 Keep cool.

P240 Ground and bond container and receiving equipment.

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

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.

P273 Avoid release to the environment.

Response

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if 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/\u2026if you feel unwell.

Storage

P403 Store in a well-ventilated place.

P411 Store at temperatures not exceeding \u2026\u00b0C/\u2026\u00b0F.

P420 Store separately.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:164.20768g/mol
  • Molecular Formula:C20H26N4O3
  • Exact Mass:164.106196
  • Monoisotopic Mass:164.106196
  • Complexity:251
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.3
  • Heavy Atom Count:12
  • 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
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