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Cyclobutanol, 2,2,3,3,4,4-hexafluoro-1-[4-[2,2,3,3,4,4-hexafluoro-1-(4-methylphenyl)cyclobutyl]phenyl]- structure
Cyclobutanol, 2,2,3,3,4,4-hexafluoro-1-[4-[2,2,3,3,4,4-hexafluoro-1-(4-methylphenyl)cyclobutyl]phenyl]- structure

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