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Phenylsulfate

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Name

Phenylsulfate

EINECS N/A
CAS No. 937-34-8 Density 1.508 g/cm3
PSA 71.98000 LogP 1.94900
Solubility N/A Melting Point N/A
Formula C6H6O4S Boiling Point N/A
Molecular Weight 174.177 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 937-34-8 (phenylsulfate) Hazard Symbols N/A
Synonyms

Phenylsulfate (6CI,7CI);Phenol sulfate;Phenyl hydrogen sulfate;

Article Data 21

Phenylsulfate Synthetic route

16475-29-9

phenylchlorosulfate

937-34-8

phenol sulfate

Conditions
ConditionsYield
With sodium hydroxide
139-02-6

sodium phenoxide

937-34-8

phenol sulfate

Conditions
ConditionsYield
With 1,4-dioxane; sulfur trioxide; 1,2-dichloro-ethane
Multi-step reaction with 2 steps
1: benzene; SO2Cl2 / 0 °C
2: diluted aqueous NaOH
View Scheme
108-95-2

phenol

A

98-67-9

p-hydoroxybenzenesulfonic acid

B

937-34-8

phenol sulfate

Conditions
ConditionsYield
With carbon disulfide; chlorosulfonic acid at -15℃;
108-95-2

phenol

937-34-8

phenol sulfate

Conditions
ConditionsYield
With chlorosulfonic acid; N,N-dimethyl-aniline at 0℃;
With pyridine; chlorosulfonic acid at 0℃;
With quinoline; chlorosulfonic acid at 0℃;
104733-04-2

2-carboxyphenyl phenyl sulphate

A

937-34-8

phenol sulfate

B

89-45-2

sulfooxyphenylcarboxylic acid

C

69-72-7

salicylic acid

D

108-95-2

phenol

Conditions
ConditionsYield
With aqueous buffer (pH 8.3) at 60℃; Rate constant; Product distribution; Mechanism; pH-rate profiles; effect of ionic strenght;
108-95-2

phenol

A

98-67-9

p-hydoroxybenzenesulfonic acid

B

937-34-8

phenol sulfate

C

609-46-1

phenol-2-sulfonic acid

Conditions
ConditionsYield
With sulfur trioxide In dichloromethane at -20℃; for 1h; Product distribution; Mechanism; different temp., different time;
With sulfur trioxide In dichloromethane at -50℃; for 0.5h; Title compound not separated from byproducts;
108-95-2

phenol

A

98-67-9

p-hydoroxybenzenesulfonic acid

B

937-34-8

phenol sulfate

C

118795-68-9

4-hydroxybenzenesulfonate sulfate

Conditions
ConditionsYield
With sulfur trioxide In nitromethane-d3 at -35℃; for 0.25h; Product distribution; various solvents, times, temperatures, amounts of SO3;
108-95-2

phenol

A

937-34-8

phenol sulfate

B

118795-68-9

4-hydroxybenzenesulfonate sulfate

Conditions
ConditionsYield
With sulfur trioxide In 1,4-dioxane at 22℃;
110-86-1

pyridine

7790-94-5

chlorosulfonic acid

108-95-2

phenol

937-34-8

phenol sulfate

Conditions
ConditionsYield
unter Kuehlung;
91-22-5

quinoline

7790-94-5

chlorosulfonic acid

108-95-2

phenol

937-34-8

phenol sulfate

Conditions
ConditionsYield
unter Kuehlung;

Phenylsulfate Specification

The Phenylsulfate is an organic compound with the formula C6H6O4S. The IUPAC name of this chemical is phenyl hydrogen sulfate. With the CAS registry number 937-34-8, it is also named as Sulfuric acid, monophenyl ester. And the molecular weight is 174.17444. The related registry number is 1733-88-6 (potassium salt)

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.2; (4)ACD/LogD (pH 7.4): -2.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 60.98 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 38.84 cm3; (15)Molar Volume: 115.4 cm3; (16)Polarizability: 15.39×10-24 cm3; (17)Surface Tension: 62 dyne/cm; (18)Rotatable Bond Count: 2; (19)Exact Mass: 173.998679; (20)MonoIsotopic Mass 173.998679; (21)Topological Polar Surface Area: 72; (22)Heavy Atom Count: 11; (23)Complexity: 197.

People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(Oc1ccccc1)O
2. InChI:InChI=1/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9) 
3. InChIKey:CTYRPMDGLDAWRQ-UHFFFAOYAC
4. Std. InChI:InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9) 
5. Std. InChIKey:CTYRPMDGLDAWRQ-UHFFFAOYSA-N

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