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Benzenesulfonic acid, 2,3,4,5,6-pentafluoro-, phenyl ester structure
Benzenesulfonic acid, 2,3,4,5,6-pentafluoro-, phenyl ester structure

Benzenesulfonic acid, 2,3,4,5,6-pentafluoro-, phenyl ester

Iupac Name:4-methoxybenzaldehyde
CAS No.:123-11-5
Molecular Weight:136.14792
1. Names and Identifiers
1.1 Name
Benzenesulfonic acid, 2,3,4,5,6-pentafluoro-, phenyl ester
1.2 Synonyms

[[(Pentafluorophenyl)sulfonyl]oxy]benzene 793-75-9 AC1L66A6 AC1Q6Y0A Benzenesulfonic acid, 2,3,4,5,6-pentafluoro-, phenyl ester Benzenesulfonic acid, pentafluoro-,phenyl ester (7CI,8CI,9CI) CTK2I1011 DTXSID60301747 NSC 146150 nsc146150 OR067610 phenyl 2,3,4,5,6-pentafluorobenzenesulfonate phenyl pentafluorobenzenesulfonate ZINC1728607

1.3 CAS No.
123-11-5
1.4 CID
31244
1.5 EINECS(EC#)
306-764-4
1.6 Molecular Formula
C26H38CLNO7 (isomer)
1.7 Inchi
InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
1.8 InChkey
ZRSNZINYAWTAHE-UHFFFAOYSA-N
1.9 Canonical Smiles
COC1=CC=C(C=C1)C=O
1.10 Isomers Smiles
COC1=CC=C(C=C1)C=O
2. 3D Conformer
3. Properties
3.1 Density
0.994
3.2 Melting Point
-1℃
3.3 Boiling Point
283.3°Cat760mmHg
3.4 Vapour
0.0249mmHg at 25°C
3.5 Refractive Index
1.571-1.574
3.6 Flash Point
133.9°C
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
26-45-36/37-16-7
4.3 HazardClass
IRRITANT
4.4 PackingGroup
I; II; III
4.5 Transport
225kgs
5. 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

6. Computational chemical data
  • Molecular Weight:136.14792g/mol
  • Molecular Formula:C26H38CLNO7
  • XLogP3-AA:1.8
  • Exact Mass:136.05243
  • Monoisotopic Mass:136.05243
  • Complexity:104
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:10
  • 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:1
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