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Home> Encyclopedia >   /  Sulphate  /  Surfactants  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Syntheses Material Intermediates
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
1. Names and Identifiers
1.1 Name
E.C. 4.2.1.74
1.2 CAS No.
657-84-1
1.3 CID
3720192
1.4 Inchi
InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
1.5 InChkey
KVCGISUBCHHTDD-UHFFFAOYSA-M
1.6 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
1.7 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
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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