Cyclobutanol, 2,2,3,3,4,4-hexafluoro-1-[4-[2,2,3,3,4,4-hexafluoro-1-(4-methylphenyl)cyclobutyl]phenyl]-
- Iupac Name：disodium;hydrogen phosphate;dodecahydrate
- CAS No.: 10039-32-4
- Molecular Weight：358.137
- Modify Date.: 2022-03-14 17:34
1. Names and Identifiers
- 1.1 Name
- Cyclobutanol, 2,2,3,3,4,4-hexafluoro-1-[4-[2,2,3,3,4,4-hexafluoro-1-(4-methylphenyl)cyclobutyl]phenyl]-
- 1.2 Synonyms
Cyclobutanol, 2,2,3,3,4,4-hexafluoro-1-[4-[2,2,3,3,4,4-hexafluoro-1-(4-methylphenyl)cyclobutyl]phenyl]-
- 1.3 CAS No.
- 10039-32-4
- 1.4 CID
- 61456
- 1.5 Molecular Formula
- C7H11NO (isomer)
- 1.6 Inchi
- InChI=1S/2Na.H3O4P.12H2O/c;;1-5(2,3)4;;;;;;;;;;;;/h;;(H3,1,2,3,4);12*1H2/q2*+1;;;;;;;;;;;;;/p-2
- 1.7 InChkey
- DGLRDKLJZLEJCY-UHFFFAOYSA-L
- 1.8 Canonical Smiles
- O.O.O.O.O.O.O.O.O.O.O.O.OP(=O)([O-])[O-].[Na+].[Na+]
- 1.9 Isomers Smiles
- O.O.O.O.O.O.O.O.O.O.O.O.OP(=O)([O-])[O-].[Na+].[Na+]
2. Properties
- 3.1 Melting point
- 35℃
- 3.1 Refractive index
- 1.429
- 3.1 Precise Quality
- 358.06800
- 3.1 PSA
- 203.99000
- 3.1 logP
- -0.82380
3. Safety and Handling
- 4.1 Risk Statements
- S24/25
- 4.1 Safety Statements
- S24/25
- 4.1 RIDADR
- HAZARD
- 4.1 WGK Germany
- 1
- 4.1 RTECS
- TC5725000
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) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| 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: 358.137g/mol
- Molecular Formula: C7H11NO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 358.06756027
- Monoisotopic Mass: 358.06756027
- Complexity: 46.5
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 13
- Hydrogen Bond Acceptor Count: 16
- Topological Polar Surface Area: 95.4
- Heavy Atom Count: 19
- 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: 15
- CACTVS Substructure Key Fingerprint: AAADceAAPjIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
-
2261-97-4
2,2,3,3,4,4-hexafluoro-1-(4-methylphenyl)-1-cyclobutanol
-
20207-11-8
2,2,3,3,4,4-hexafluoro-1-cyclobutanol
-
783-50-6
2,2,3,3,4,4-hexafluoro-1-phenyl-1-cyclobutanol
-
1961-54-2
2,2,3,3,4,4-Hexafluoro-1-(2-phenyl-allyl)-cyclobutanol
-
53389-72-3
2,2,3,3,4,4-hexafluoro-1-(trifluoromethyl)-1-cyclobutanol
-
3021-60-1
1-[4-(dimethylamino)phenyl]-2,2,3,3,4,4-hexafluoro-1-cyclobutanol
-
2062-36-4
1-(4-chlorophenyl)-2,2,3,3,4,4-hexafluoro-1-cyclobutanol
![Cyclobutanol, 2,2,3,3,4,4-hexafluoro-1-[4-[2,2,3,3,4,4-hexafluoro-1-(4-methylphenyl)cyclobutyl]phenyl]- structure](http://structimg.guidechem.com/11/59/2939758.png)
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