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E.C. 4.2.1.74 structure

E.C. 4.2.1.74 structure

E.C. 4.2.1.74

Iupac Name：sodium;4-methylbenzenesulfonate

CAS No.：657-84-1

Molecular Weight：172.20162

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1. Names and Identifiers

1.1 Name: E.C. 4.2.1.74

2. Properties

3.1 Melting point: 106-107 DEG C /ANHYDROUS/

3.1 Flash Point: 142.1°C

3.1 Vapour pressure: <1 hPa (20 °C)

3.1 Precise Quality: 195.00900

3.1 PSA: 62.75000

3.1 logP: 2.32250

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Hazard Declaration: H319

4.1 RIDADR: 25kgs

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 1

4.1 RTECS: XT7350000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data

Molecular Weight：172.20162g/mol
Molecular Formula：
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：194.00135954
Monoisotopic Mass：194.00135954
Complexity：211
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：65.6
Heavy Atom Count：12
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：2

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Directory

1. Names and Identifiers

1.6 Canonical Smiles

1.7 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Flash Point

3.1 Vapour pressure

3.1 Precise Quality

3. Safety and Handling

4.1 Signal Word

4.1 Risk Statements

4.1 Safety Statements

4.1 Hazard Declaration

4.1 Caution Statement

4.1 WGK Germany

6.Synthesis Route

7.Computational chemical data

8.Recommended Suppliers