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Home> Hot Product Listed S   > SCHEMBL3816437
10138-17-7 structure

SCHEMBL3816437

Iupac Name:2,6-dimethyl-1,4-dioxane
CAS No.:10138-17-7
Molecular Weight:116.15828
Molecular Formula:C17H21N3O2S (isomer)
Names and Identifiers
Synonyms

(3,5-dichlorophenylamino)-thiophen-3-yl-acetic acid 434331-00-7

Inchi
InChI=1/C6H12O2/c1-5-3-7-4-6(2)8-5/h5-6H,3-4H2,1-2H3
InChkey
JZUPYBRYQINNRE-UHFFFAOYSA-N
Canonical Smiles
CC1COCC(O1)C
Properties
Vapour
9.54mmHg at 25°C
Refractive Index
1.398
Safety and Handling
Safety Statements
Moderately toxic by inhalation. A severe eye irritant. A very dangerous fire hazard when exposed to heat, flame or oxidizers. When heated to decomposition it emits acrid smoke and irritating fumes.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:116.15828g/mol
  • Molecular Formula:C17H21N3O2S
  • Exact Mass:116.08373
  • Monoisotopic Mass:116.08373
  • Complexity:64.9
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:18.5
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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