(+/-)-TRANS-1,2-CYCLOPENTANEDIOL
- Iupac Name：(1R,2R)-cyclopentane-1,2-diol
- CAS No.: 5057-99-8
- Molecular Weight：102.13200
- Modify Date.: 2022-11-29 07:28
- Introduction:
off-white crystalline powder
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1. Names and Identifiers
- 1.1 Name
- (+/-)-TRANS-1,2-CYCLOPENTANEDIOL
- 1.2 Synonyms
1,2-Cyclopentanediol 1,2-trans-cyclopentanediol Cyclopentane-1,2-diol EINECS 225-757-6 MFCD00082582 rac-trans-1,2-cyclopentanediol rac-trans-cyclopentane-1,2-diol rel-(1R*,2R*)-1,2-Cyclopentanediol rel-(1S*,2S*)-Cyclopentane-1,2-diol TRANS-1,2-CYCLOPENTANEDIOL trans-1,2-Dihydroxycyclopentane trans-cyclopentane-1,2-diol trans-Cyclopentanediol-1,2
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- 1.3 CAS No.
- 5057-99-8
- 1.4 CID
- 225711
- 1.5 EINECS(EC#)
- 225-757-6
- 1.6 Molecular Formula
- C5H10O2 (isomer)
- 1.7 Inchi
- InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5-/m1/s1
- 1.8 InChIkey
- VCVOSERVUCJNPR-RFZPGFLSSA-N
- 1.9 Canonical Smiles
- C1CC(C(C1)O)O
- 1.10 Isomers Smiles
- C1C[C@H]([C@@H](C1)O)O
2. Properties
- 2.1 Density
- 1.235 g/cm3
- 2.1 Melting point
- 54-56ºC(lit.)
- 2.1 Boiling point
- 136ºC21.5 mm Hg(lit.)
- 2.1 Refractive index
- 1.547
- 2.1 Flash Point
- >230 °F
- 2.1 Precise Quality
- 102.06800
- 2.1 PSA
- 40.46000
- 2.1 logP
- -0.10790
- 2.1 Chemical Properties
- off-white crystalline powder (+/-)-TRANS-1,2-CYCLOPENTANEDIOLSupplier
- 2.2 pKa
- 14.48±0.40(Predicted)
- 2.3 Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- 2.4 StorageTemp
- 2-8°C
3. Safety and Handling
- 3.1 Risk Statements
- S22
- 3.1 Safety Statements
- S22
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 WGK Germany
- 3
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
6. Synthesis Route
5057-99-8Total: 15 Synthesis Route
7. Other Information
- 7.0 Chemical Properties
- off-white crystalline powder
- 7.1 Uses
- (1R,2R)-rel-trans-1,2-Cyclopentanediol is a building block for the synthesis of chiral phosphine ligands. It can also be used to prepare benzoquinolines and benzoindoles via heterocyclization of naphthylamines with diols catalyzed by iridium chloride/BINAP
8. Computational chemical data
- Molecular Weight: 102.13200g/mol
- Molecular Formula: C5H10O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 102.068079557
- Monoisotopic Mass: 102.068079557
- Complexity: 55.1
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 40.5
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==
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