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Home> Hot Product Listed B   > Benzaldehyde, 4-(hydroxymethylamino)- (9CI)
76470-16-1 structure

Benzaldehyde, 4-(hydroxymethylamino)- (9CI)

CAS No.:76470-16-1
Molecular Weight:390.476
Molecular Formula:C11H10F2O2 (isomer)
Names and Identifiers
Synonyms

4-((hydroxymethyl)amino)benzaldehyde 4-[(hydroxymethyl)amino]benzaldehyde AK448279 AKOS027406175 benzaldehyde, 4-(hydroxymethylamino)- CTK4H8367 DTXSID30665484 KB-289590 OR264284 ZINC39062034

Inchi
InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22-/m1/s1
InChkey
TZECSBJPAFKEQJ-FHEFCECDSA-N
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4)C(=C)C5=O)O)(C)C
Properties
Flash Point
175.2°C
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:390.476g/mol
  • Molecular Formula:C11H10F2O2
  • Compound Is Canonicalized:True
  • Exact Mass:390.204
  • Monoisotopic Mass:390.204
  • Complexity:788
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:93.1A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:8
  • 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: AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAA0aMECBgAAAADQAAAAGgAACAAADxSggAICCAAABgCI AoDSCAAAAAAgAAAAAAEAAEgREBYAAQACQAAFoAAHAIHK7PzPgAAAAAAAAADAAAYAADCAAQAAAAAA AA==
 
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