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

Iupac Name：1-azabicyclo[2.2.2]octane

CAS No.：100-76-5

Molecular Weight：111.18482

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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

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6. Computational chemical data

Molecular Weight：111.18482g/mol
Molecular Formula：C_₁₄H_₈CLF_₃N_₂O_₃
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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