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

1.1 Synonyms: 1,4-Ethanopiperidine 1,4-Ethylenepiperidine 100-76-5 100Q765 12644-EP2270114A1 12644-EP2271650A1 12644-EP2272972A1 12644-EP2272973A1 12644-EP2275401A1 12644-EP2277858A1 12644-EP2277872A1 12644-EP2292586A2 12644-EP2295402A2 12644-EP2298761A1 12644-EP2300464A1 12644-EP2305219A1 12644-EP2305675A1 12644-EP2305676A1 12644-EP2308875A1 12644-EP2311807A1 12644-EP2313404A1 12644-EP2314590A1 12644-EP2316831A1 12644-EP2371831A1 1-Azabicyclo(2.2.2)octane 1-azabicyclo[2,2,2]octane 1-Azabicyclo[2.2.2]octane 1-Azoniabicyclo[2.2.2]Octane 4-Azabicyclo[2.2.2]octane 54141-EP2371811A2 A6664 ABCO AKOS015840987 AS-31127 azabicyclo[2.2.2]octane BDBM50416495 BRD-K84257395-001-01-1 C-30766 CAS-100-76-5 CC-34184 CHEBI:38420 CHEMBL1209648 Chinuclidin CS-W013663 CTK0H6123 DB-007846 DSSTox_CID_31396 DSSTox_GSID_57607 DSSTox_RID_97282 DTXSID2057607 EINECS 202-887-1 FCH1115141 FT-0631529 J-000219 KS-000002KD LS-22482 MCULE-2429311460 MFCD00006690 NCGC00253728-01 NS00023002 NSC 168431 PDSP1_000405 PDSP2_000403 Q0062 Q1864086 QUINUCLIDINE Quinuclidine(6CI,7CI,8CI) Quinuclidine, 97% quinuclidine,1-Azabicyclo[2.2.2]octane quinuclidineQuinuclidine hydrochloride quinuclidinehydrochloride SC-84874 SCHEMBL11328296 SCHEMBL18960 SR-01000944922 SR-01000944922-1 Tox21_113847 UNII-XFX99FC5VI XFX99FC5VI ZINC1486613

1.2 Inchi: InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

1.3 InChkey: SBYHFKPVCBCYGV-UHFFFAOYSA-N

1.4 Canonical Smiles: C1CN2CCC1CC2

1.5 Isomers Smiles: C1CN2CCC1CC2

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

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

100-76-5Total: 35 Synthesis Route

536-75-4 23 Suppliers

100-76-5 46 Suppliers

Literatures:
Collection of Czechoslovak Chemical Communications, , vol. 20, p. 1227,1232
Yield: null

622-26-4 64 Suppliers

100-76-5 46 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 74, p. 2894 Journal of Organic Chemistry, , vol. 31, p. 1732,1734
Yield: null

1838-39-7 23 Suppliers

100-76-5 46 Suppliers

Literatures:
Journal of the Chemical Society, , p. 1989
Yield: null

View all

8. Precursor and Product

precursor:

130312-00-4

5344-27-4

33601-77-3

3731-38-2

3230-23-7

1193-65-3

103260-44-2

1838-39-7

1619-34-7

57056-38-9

53378-75-9

536-75-4

4677-18-3

39896-06-5

53378-77-1

622-26-4

1126-09-6

View all

product :

74384-65-9

73997-48-5

3731-38-2

53317-87-6

536-75-4

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

10. Similar Structures Products

11. Recommended Suppliers

Global(48)Suppliers

Jilin Tely Imp & Exp Co., Ltd 1YR	Quinuclidine Purity：99%min Packing：customized FOB Price:1 USD/Gram Inquire Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates. Tel:86-431-81915458 Email:cathytan@jltely.com
Hangzhou Dayangchem Co., Ltd. 9YRS	Quinuclidine Purity：95%, 99% Packing：clients requirement FOB Price:1 USD/Kilogram Inquire Products:Chemical products Tel:86-571-88938639 Email:sales-gc@chinadayangchem.com
Xiamen Zhongyuan Hongye Chemical Co., Ltd. 2YRS	High quality P-Chloro-Α-Phenylethylamine supplier in China Purity：99%min Packing：25kg/drum FOB Price:1 USD/Kilogram Inquire Products:pharmaceutical intermediates, biochemistry and customized chemicals, special chemicals, organic and inorganic chemicals, medical devices, electronic chemicals and biological sciences Tel:+86-0592-5567629 Email:sales@chemzhongyuan.com
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Wuhan Haizheng Industry & Trade Development Co. Ltd	Quinuclidine Purity：98.00% Packing：bucket/bottle Inquire Products:medical intermediateadditives of cosmetics(CAS NO.127-82-2)plasticizer(CAS NO.1732-10-1)additives using welting(CAS NO.635-51-8)food additives for nutrient supplements,antiseptic substance Tel:86-27-88660577
Finetech Industry limited.	QUINUCLIDINE Purity：contact us for more details about QUINUCLIDINE, CAS:100-76-5 Packing：Glass bottle in aluminum foil bag, from mg scale to kg scale Inquire Products:custom synthesis,Lab reagent,CRO,CMO,R&D research chemicals.such as CAS:4651-67-6;CAS:99-16-1;CAS:145100-50-1 Tel:86-27-87465837
Jinan Haohua Industry Co., Ltd.	1-AZABICYCLO(2.2.2)OCTANE Purity：99 Packing：According to your demand Inquire Products:Chlorodimethylsilane;1,1,3,3-tetramethyldisiloxane Tel:0086-531-58773055
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