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Cyclohexanemethanol, α-(2-nitrobutyl)-, (R*,R*)- (9CI) structure
Cyclohexanemethanol, α-(2-nitrobutyl)-, (R*,R*)- (9CI) structure

Cyclohexanemethanol, α-(2-nitrobutyl)-, (R*,R*)- (9CI)

Iupac Name:oxygen(2-);yttrium(3+)
CAS No.:11130-29-3
Molecular Weight:225.8099
1. Names and Identifiers
1.1 Name
Cyclohexanemethanol, α-(2-nitrobutyl)-, (R*,R*)- (9CI)
1.2 CAS No.
11130-29-3
1.3 CID
159374
1.4 Molecular Formula
C22H26Br2N4O2 (isomer)
1.5 Inchi
InChI=1S/3O.2Y/q3*-2;2*+3
1.6 InChkey
RUDFQVOCFDJEEF-UHFFFAOYSA-N
1.7 Canonical Smiles
[O-2].[O-2].[O-2].[Y+3].[Y+3]
1.8 Isomers Smiles
[O-2].[O-2].[O-2].[Y+3].[Y+3]
2. Properties
3.1 Boiling point
321.0±10.0 °C(Predicted)
3.1 Precise Quality
225.79600
3.1 PSA
0.00000
3.1 logP
-0.35640
3. Safety and Handling
4.1 RTECS
ZG3850000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:225.8099g/mol
  • Molecular Formula:C22H26Br2N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:225.796420
  • Monoisotopic Mass:225.796420
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:3
  • Heavy Atom Count:5
  • 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:5
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