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2,5-dihydro-2,4-dimethyl-5,6-diphenyl-1,2,3-triazine structure
2,5-dihydro-2,4-dimethyl-5,6-diphenyl-1,2,3-triazine structure

2,5-dihydro-2,4-dimethyl-5,6-diphenyl-1,2,3-triazine

Iupac Name:pyridine-3-carbonitrile
CAS No.:100-54-9
Molecular Weight:104.10936
1. Names and Identifiers
1.1 Name
2,5-dihydro-2,4-dimethyl-5,6-diphenyl-1,2,3-triazine
1.2 Synonyms

2,4-Dimethyl-5,6-diphenyl-2,5-dihydro-[1,2,3]triazine

1.3 CAS No.
100-54-9
1.4 CID
79
1.5 Molecular Formula
C3H3N3O3·H2O·Na (isomer)
1.6 Inchi
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
1.7 InChkey
GZPHSAQLYPIAIN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CN=C1)C#N
1.9 Isomers Smiles
C1=CC(=CN=C1)C#N
2. Properties
3.1 Melting point
47-51℃
3.1 Refractive index
1.542
3.1 Vapour pressure
1.94mmHg at 25°C
3.1 Precise Quality
104.03700
3.1 PSA
36.68000
3.1 logP
0.95328
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S36/37/39
4.1 Packing Group
I; II; III
4.1 Hazard Class
6.1
4.1 RIDADR
HAZARD
4.1 WGK Germany
3
4.1 RTECS
QT3030000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

Response

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

P330 Rinse mouth.

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

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:104.10936g/mol
  • Molecular Formula:C3H3N3O3·H2O·Na
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:104.037448136
  • Monoisotopic Mass:104.037448136
  • Complexity:111
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:36.7
  • 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
6. Question & Answer
  • Nicotinonitrile or 3-cyanopyridine is an organic compound with the formula NCC5H4N. The molecule consists of a pyridine ring with a nitrile group attached to the 3-position. Synthesis of 3-cyanopyridine Procedure: In a dry 1-l. round-bottomed flask are placed 100 g. (0.82 mole) of powered nicotinam...
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