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Home> Hot Product Listed S   > STOCK1N-52975
21829-25-4 structure

STOCK1N-52975

CAS No.:21829-25-4
Molecular Weight:346.33462
Molecular Formula:C23H13F5O4 (isomer)
Names and Identifiers
Synonyms

9-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one AC1LWHJS AKOS030503663 MOLPORT-002-526-372 ZINC2121021

Inchi
InChI=1/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChkey
HYIMSNHJOBLJNT-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Properties
Melting Point
171-175℃
Vapour
2.68E-08mmHg at 25°C
Refractive Index
1.584
Safety and Handling
Risk Statements
R22
Safety Statements
S26;S36
Hazard Note
H302
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 21829-25-4 EC: STOCK1N-52975 ·ECHA C&L Inventory for CAS: CAS: 21829-25-4 EC: STOCK1N-52975
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:346.33462g/mol
  • Molecular Formula:C23H13F5O4
  • XLogP3-AA:2.2
  • Exact Mass:346.116486
  • Monoisotopic Mass:346.116486
  • Complexity:608
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:110
  • Heavy Atom Count:25
  • 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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