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3-(Methoxycarbonyl)-1-methylquinolin-1-ium structure
3-(Methoxycarbonyl)-1-methylquinolin-1-ium structure

3-(Methoxycarbonyl)-1-methylquinolin-1-ium

Iupac Name:1-azabicyclo[2.2.2]octane
CAS No.:100-76-5
Molecular Weight:111.18482
1. Names and Identifiers
1.1 Name
3-(Methoxycarbonyl)-1-methylquinolin-1-ium
1.2 Synonyms

3-(Methoxycarbonyl)-1-methylquinolin-1-ium 86171-09-7 CTK2I3675 DTXSID80501904 Quinolinium, 3-(methoxycarbonyl)-1-methyl-

1.3 CAS No.
100-76-5
1.4 CID
7527
1.5 Molecular Formula
C14H8CLF3N2O3 (isomer)
1.6 Inchi
InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
1.7 InChkey
SBYHFKPVCBCYGV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN2CCC1CC2
1.9 Isomers Smiles
C1CN2CCC1CC2
2. 3D Conformer
3. Properties
3.1 Melting Point
157 - 160 C
3.2 Vapour
4.01mmHg at 25°C
3.3 Refractive Index
1.512
4. Safety and Handling
4.1 Risk Statements
R24/25;R38;R41
4.2 Safety Statements
26-36/37/39-45
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
281
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 2

Skin irritation, Category 2

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H310 Fatal in contact with skin

H315 Causes skin irritation

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.

P262 Do not get in eyes, on skin, or on clothing.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:111.18482g/mol
  • Molecular Formula:C14H8CLF3N2O3
  • XLogP3-AA:1.4
  • Exact Mass:111.104799
  • Monoisotopic Mass:111.104799
  • Complexity:71.4
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:3.2
  • 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
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