Phenylsulfate supplier | CasNO.937-34-8

Name
phenylsulfate
EINECS
CAS No. 937-34-8
Article Data21
CAS DataBase
Density 1.508 g/cm³
Solubility
Melting Point
Formula C₆H₆O₄S
Boiling Point
Molecular Weight 174.177
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Phenylsulfate (6CI,7CI);Phenol sulfate;Phenyl hydrogen sulfate;
PSA 71.98000
LogP 1.94900

Synthetic route

: 16475-29-9
phenylchlorosulfate

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
With sodium hydroxide

: 139-02-6
sodium phenoxide

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
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

Conditions	Yield
With carbon disulfide; chlorosulfonic acid at -15℃;

: 108-95-2
phenol

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
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

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

...Expand

: 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

Conditions	Yield
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;

...Expand

: 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

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

...Expand

: 108-95-2
phenol

A: 937-34-8
phenol sulfate

B: 118795-68-9
4-hydroxybenzenesulfonate sulfate

Conditions

Conditions	Yield
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

Conditions	Yield
unter Kuehlung;

...Expand

: 91-22-5
quinoline

: 7790-94-5
chlorosulfonic acid

: 108-95-2
phenol

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
unter Kuehlung;

...Expand

: 110-86-1
pyridine

: 7790-94-5
chlorosulfonic acid

: 67-66-3
chloroform

: 108-95-2
phenol

: 937-34-8
phenol sulfate

...Expand

: 7790-94-5
chlorosulfonic acid

: 121-69-7
N,N-dimethyl-aniline

: 108-95-2
phenol

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
unter Kuehlung;

...Expand

: 108-95-2
phenol

anhydropyridinesulfuric acid: anhydropyridinesulfuric acid

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
at 50℃;
at 50℃;

: 7790-94-5
chlorosulfonic acid

: 108-95-2
phenol

CS2: CS2

A: 98-67-9
p-hydoroxybenzenesulfonic acid

B: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
at -15℃;

...Expand

: 16475-29-9
phenylchlorosulfate

diluted aqueous NaOH: diluted aqueous NaOH

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
Hydrolysis;

: 100-67-4
potassium phenolate

SO3-adduct of 4-ethyl-morpholine: SO3-adduct of 4-ethyl-morpholine

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
With potassium carbonate at 10 - 15℃;

: 108-95-2
phenol

sulfur trioxide trimethylamin-adduct: sulfur trioxide trimethylamin-adduct

: 937-34-8
phenol sulfate

Conditions

Conditions	Yield
With sodium carbonate

: 937-34-8
phenol sulfate

: 108-95-2
phenol

Conditions

Conditions	Yield
With water at 25℃; Equilibrium constant;
With 1,3-Dimethoxybenzene In 1,4-dioxane-d8 at 17℃; Rate constant;

: 937-34-8
phenol sulfate

: 139-02-6
sodium phenoxide

Conditions

Conditions	Yield
With alkaline phosphatase In various solvent(s) at 60℃; pH=10.0; Enzyme kinetics;

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

Product Name

phenylsulfate

Synthetic route

Phenylsulfate Specification

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