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Pyridine, 4-chloro-2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl- structure
Pyridine, 4-chloro-2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl- structure

Pyridine, 4-chloro-2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-

Iupac Name:2-(4-methylphenyl)sulfonylacetic acid
CAS No.:3937-96-0
Molecular Weight:214.235
1. Names and Identifiers
1.1 Name
Pyridine, 4-chloro-2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-
1.2 Synonyms

4-Chloro-2-(4-chloro-2,6-dimethyl-phenoxy)-3,6-dimethyl-pyridine

1.3 CAS No.
3937-96-0
1.4 CID
77538
1.5 Molecular Formula
C14H12O (isomer)
1.6 Inchi
InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
1.7 InChkey
AQDHXMBUTDLAMD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)CC(=O)O
1.9 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)CC(=O)O
2. Properties
3.1 Melting Point
117 °C
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S36
4.3 HazardClass
IRRITANT
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:214.235g/mol
  • Molecular Formula:C14H12O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:214.02997997
  • Monoisotopic Mass:214.02997997
  • Complexity:293
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:79.8
  • Heavy Atom Count:14
  • 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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