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Home> Hot Product Listed 1   > 1-(2-METHOXY-5-NITROPHENYL)-1H-PYRROLE-2-CARBALDEHYDE
2999-40-8 structure

1-(2-METHOXY-5-NITROPHENYL)-1H-PYRROLE-2-CARBALDEHYDE

Iupac Name:(3,5-diacetyloxyphenyl) acetate
CAS No.:2999-40-8
Molecular Weight:252.222
Molecular Formula:C13H13NO (isomer)
Names and Identifiers
Synonyms

1-(2-METHOXY-5-NITROPHENYL)-1H-PYRROLE-2-CARBOXALDEHYDE 1-(2-methoxy-5-nitrophenyl)pyrrole-2-carbaldehyde 1H-PYRROLE-2-CARBOXALDEHYDE, 1-(2-METHOXY-5-NITROPHENYL)- AC1MTRV7 acm383136081 AK477961 AKOS000101513 AKOS005607764 BBL022062 H8275 KB-311374 MCULE-1335139666 mfcd02664861 pya-0024 STK894780 ZINC3676290 zx-bk001820

Inchi
InChI=1S/C12H12O6/c1-7(13)16-10-4-11(17-8(2)14)6-12(5-10)18-9(3)15/h4-6H,1-3H3
InChkey
CLWKAMVDWLTMKD-UHFFFAOYSA-N
Canonical Smiles
CC(=O)OC1=CC(=CC(=C1)OC(=O)C)OC(=O)C
Properties
Melting Point
104-105ºC
Boiling Point
414.2°C at 760 mmHg
Flash Point
171°C
Safety and Handling
HazardClass
IRRITANT
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:252.222g/mol
  • Molecular Formula:C13H13NO
  • Compound Is Canonicalized:True
  • Exact Mass:252.063
  • Monoisotopic Mass:252.063
  • Complexity:273
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:78.9A^2
  • Heavy Atom Count:18
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAACASAkAAyDoAABACI ACDSCAACCAAgIAAAiAAGCIgMJyKEMRqCOiClwBUIqAeAYAwAAAAACAAAAAAAAAAQAAAAAAAAAAAA AA==
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