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
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
5. Computational chemical data
- Molecular Weight: 234.33398g/mol
- Molecular Formula: C10H13NO3
- 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)-