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Home> Hot Product Listed F   > F5957-0174
31618-90-3 structure

F5957-0174

Iupac Name:diethoxyphosphorylmethyl 4-methylbenzenesulfonate
CAS No.:31618-90-3
Molecular Weight:322.312
Molecular Formula:C15H17F2N3O3 (isomer)
Names and Identifiers
Synonyms

AKOS024528384 MCULE-2663878406 MOLPORT-009-749-394 n-(2-(3,5-dimethyl-1h-pyrazol-1-yl)ethyl)-3-(phenylsulfonyl)propanamide VU0528904-1 ZINC44158957

Inchi
InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChkey
UOEFFQWLRUBDME-UHFFFAOYSA-N
Canonical Smiles
CCOP(=O)(COS(=O)(=O)C1=CC=C(C=C1)C)OCC
Properties
Refractive Index
1.498
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 31618-90-3 EC: F5957-0174 ·ECHA C&L Inventory for CAS: CAS: 31618-90-3 EC: F5957-0174
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:322.312g/mol
  • Molecular Formula:C15H17F2N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:322.064
  • Monoisotopic Mass:322.064
  • Complexity:412
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:87.3A^2
  • Heavy Atom Count:20
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwOAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgwAACAADACg2AIyAYAAARKA QiBCAPBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAA AA==
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