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Home> Encyclopedia >   /  Syntheses Material Intermediates  /  Catalyst and Auxiliary  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Other Auxiliary Agent
1,2,3-Triazine, 4,6-dimethyl-5-phenyl- structure
1,2,3-Triazine, 4,6-dimethyl-5-phenyl- structure

1,2,3-Triazine, 4,6-dimethyl-5-phenyl-

Iupac Name:N'-[3-[dimethoxy(methyl)silyl]propyl]ethane-1,2-diamine
CAS No.:3069-29-2
Molecular Weight:206.36
1. Names and Identifiers
1.1 Name
1,2,3-Triazine, 4,6-dimethyl-5-phenyl-
1.2 CAS No.
3069-29-2
1.3 CID
76482
1.4 Molecular Formula
C5H14ClN (isomer)
1.5 Inchi
InChI=1S/C8H22N2O2Si/c1-11-13(3,12-2)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3
1.6 InChkey
MQWFLKHKWJMCEN-UHFFFAOYSA-N
1.7 Canonical Smiles
CO[Si](C)(CCCNCCN)OC
1.8 Isomers Smiles
CO[Si](C)(CCCNCCN)OC
2. Properties
3.1 Melting point
176-177 °C
3.1 Refractive index
n20/D 1.450
3.1 Flash Point
°C
3.1 Precise Quality
206.14500
3.1 PSA
56.51000
3.1 logP
1.38080
3. Safety and Handling
4.1 Risk Statements
41-43-34-41/43
4.1 Safety Statements
26-39-45-36/37/39
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 RIDADR
UN 3267 8/PG 2
4.1 WGK Germany
3
4.1 RTECS
KV7400000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1A

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

H315 Causes skin irritation

H317 May cause an allergic skin reaction

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.

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

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

Response

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

P330 Rinse mouth.

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.

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:206.36g/mol
  • Molecular Formula:C5H14ClN
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:206.14505448
  • Monoisotopic Mass:206.14505448
  • Complexity:121
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:56.5
  • Heavy Atom Count:13
  • 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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