tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, 3-chloro- structure

3D Mol Similar

tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, 3-chloro-

: Iupac Name：3-chloroadamantane-1-carboxamide; CAS No.: 6240-08-0; Molecular Weight：213.7038; Modify Date.: 2022-11-01 09:11

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1. Names and Identifiers

: 1.1 Name; tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, 3-chloro-; 1.2 Synonyms; 3-chloro-1-adamantanecarboxamide tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, 3-chloro-

1.3 CAS No.: 6240-08-0

1.4 CID: 4605931

1.5 Molecular Formula: C11H16ClNO (isomer)

1.6 Inchi: InChI=1S/C11H16ClNO/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H2,13,14)

1.7 InChIkey: FMXPGWNCORDLEA-UHFFFAOYSA-N

1.8 Canonical Smiles: C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)N

1.9 Isomers Smiles: C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)N

2. Properties

2.1 Density: 1.26

2.1 Melting point: 147-148℃

2.1 Boiling point: 384.8°C

2.1 Flash Point: 186.5°C

2.1 PSA: 43.09000

2.1 logP: 2.74980

3. Safety and Handling

3.1 Hazard Class: IRRITANT

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

5. Synthesis Route

6240-08-0Total: 2 Synthesis Route

828-51-3 190 Suppliers

75-05-8 380 Suppliers

6240-08-0 4 Suppliers

Literatures:
Khusnutdinov, R. I.; Shchadneva, N. A.; Mayakova, Yu. Yu.; Dzhemilev, U. M. Russian Journal of Organic Chemistry, 2012 , vol. 48, # 9 p. 1252 - 1253,2 Zhurnal Organicheskoi Khimii, 2012 , vol. 48, # 9 p. 1252 - 1253,2
Yield: null

2094-72-6 70 Suppliers

75-05-8 380 Suppliers

6240-08-0 4 Suppliers

6. Precursor and Product

precursor:

2094-72-6

75-05-8

828-51-3

7. Computational chemical data

Molecular Weight: 213.7038g/mol
Molecular Formula: C₁₁H₁₆ClNO
Compound Is Canonicalized: True
XLogP3-AA: 1.6
Exact Mass: 213.0920418
Monoisotopic Mass: 213.0920418
Complexity: 288
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 43.1
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceByIAAEAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAAAAAAAHgIQAAAADwKBgAAAAABAAAAIAAEQEAAAAAAAAAAAAAEAAgAAABIBgAAAAAAAAAAAAAEYiMCPAAAAAAAAAAAAAARAAAAAAAAAAAAAAA==