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Home> Encyclopedia >   /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Custom Manufacturing  /  Pharmaceutical Intermediates  /  Organic Intermediate
100-76-5 structure

Quinuclidine

Iupac Name:1-azabicyclo[2.2.2]octane
CAS No.:100-76-5
EINECS(EC#): 202-887-1
Molecular Weight:111.18482
Molecular Formula:C7H13N (isomer)
1. Names and Identifiers
2. 3D Conformer
3. Properties
3.1 Appearance
white to yellowish crystalline powder
3.2 Density
0.97
3.3 Melting Point
157 - 160 C
3.4 Boiling Point
149.5 °C at 760 mmHg
3.5 Vapour
4.01mmHg at 25°C
3.6 Refractive Index
1.512
3.7 Flash Point
STABILITY
4. Safety and Handling
4.1 Hazard Codes
T
4.1 Risk Statements
R24/25;R38;R41
4.2 Safety Statements
26-36/37/39-45
4.3 HazardClass
8
4.3 Safety
A poison by ingestion and skin contact. Low toxicity by inhalation. A moderate skin and severe eye irritant. When heated to decomposition it emits toxic vapors of NOx.
4.4 PackingGroup
III
4.5 Transport
281
4.6 Specification

Safety Statements:26-36/37/39-45
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
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

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:111.18482g/mol
  • Molecular Formula:C7H13N
  • 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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