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

Iupac Name：4-methoxybenzaldehyde

CAS No.：123-11-5

Molecular Weight：136.14792

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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

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6. Computational chemical data

Molecular Weight：136.14792g/mol
Molecular Formula：C_₂₆H_₃₈CLNO_₇
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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