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

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