Bicyclo[2.2.1]heptan-2-one,1-(mercaptomethyl)-7,7-dimethyl-, oxime, (1S,4R)- structure

3D Mol Similar

Bicyclo[2.2.1]heptan-2-one,1-(mercaptomethyl)-7,7-dimethyl-, oxime, (1S,4R)-

Iupac Name：disodium;3,7-dioxido-2,4,6,8,9-pentaoxa-1,3,5,7-tetraborabicyclo[3.3.1]nonane;decahydrate

CAS No.: 1303-96-4

Molecular Weight：234.33398

Modify Date.: 2022-03-21 19:10

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1. Names and Identifiers

1.1 Name: Bicyclo[2.2.1]heptan-2-one,1-(mercaptomethyl)-7,7-dimethyl-, oxime, (1S,4R)-
1.2 Synonyms: Bicyclo[2.2.1]heptan-2-one, 1-(mercaptomethyl)-7,7-dimethyl-, oxime, (1S,4R)- (9CI)

1.3 CAS No.: 1303-96-4

1.4 CID: 16211214

1.5 Molecular Formula: C₁₀H₁₃NO₃ (isomer)

1.6 Inchi: InChI=1S/B4O7.2Na.10H2O/c5-1-7-3-9-2(6)10-4(8-1)11-3;;;;;;;;;;;;/h;;;10*1H2/q-2;2*+1;;;;;;;;;;

1.7 InChkey: CDMADVZSLOHIFP-UHFFFAOYSA-N

1.8 Canonical Smiles: B1(OB2OB(OB(O1)O2)[O-])[O-].O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]

1.9 Isomers Smiles: B1(OB2OB(OB(O1)O2)[O-])[O-].O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]

2. Properties

3.1 Melting point: 75℃

3.1 Refractive index: Index of refraction: 1.447 (alpha); 1.469 (beta); 1.472 (gamma)

3.1 Vapour pressure: Approximately 0 mm Hg

3.1 Precise Quality: 382.08700

3.1 PSA: 184.57000

3.1 logP: -2.74580

3. Safety and Handling

4.1 Symbol: GHS08

4.1 Signal Word: Danger

4.1 Risk Statements: R62

4.1 Safety Statements: S36/37

4.1 Packing Group: II

4.1 Hazard Class: 3

4.1 Hazard Declaration: H360FD

4.1 RIDADR: UN 1458

4.1 Caution Statement: P201-P280-P308 + P313

4.1 WGK Germany: 1

4.1 RTECS: VZ2275000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360 May damage fertility or the unborn child
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 234.33398g/mol
Molecular Formula: C_₁₀H_₁₃NO_₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 382.0868084
Monoisotopic Mass: 382.0868084
Complexity: 121
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 10
Hydrogen Bond Acceptor Count: 17
Topological Polar Surface Area: 102
Heavy Atom Count: 23
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: 13
CACTVS Substructure Key Fingerprint: AAADceOAPjAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAASAAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

77026-99-4 Bicyclo[2.2.1]heptan-2-one, 1-(mercaptomethyl)-7,7-dimethyl-, (1S,4R)-

62853-90-1 Bicyclo[2.2.1]heptan-2-one, 1-chloro-3,3-dimethyl-, oxime

88799-07-9 Bicyclo[2.2.1]heptan-2-one, 1,3-dimethyl-, oxime, exo-

24321-84-4 Bicyclo[2.2.1]heptan-2-one, 1-methyl-, oxime

193089-03-1 Bicyclo[2.2.1]heptan-2-one, 7,7-dimethyl-, oxime, (E)- (9CI)

49805-50-7 Bicyclo[2.2.1]heptan-2-one, oxime, (E)-

49805-51-8 Bicyclo[2.2.1]heptan-2-one, oxime, (Z)-

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