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2-Phenyl-3,4-dihydro[1]benzopyrano[3,4-d]imidazole structure
2-Phenyl-3,4-dihydro[1]benzopyrano[3,4-d]imidazole structure

2-Phenyl-3,4-dihydro[1]benzopyrano[3,4-d]imidazole

Iupac Name:2,4-dinitrophenol
CAS No.: 1326-82-5
Molecular Weight:196.15627
Modify Date.: 2022-03-29 08:17
1. Names and Identifiers
1.1 Name
2-Phenyl-3,4-dihydro[1]benzopyrano[3,4-d]imidazole
1.2 Synonyms

[1]Benzopyrano[3,4-d]imidazole, 1,4-dihydro-2-phenyl- CTK1B0608 DTXSID20495813

1.3 CAS No.
1326-82-5
1.4 CID
1493
1.5 Molecular Formula
C13H15NO5S (isomer)
1.6 Inchi
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
1.7 InChkey
UFBJCMHMOXMLKC-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
1.9 Isomers Smiles
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
2. Properties
3.1 Melting point
234 to 237 °F (NTP, 1992)
3.1 Vapour pressure
3.90e-04 mmHg
3.1 Precise Quality
184.01200
3.1 PSA
111.87000
3.1 logP
2.25500
3. Safety and Handling
4.1 RTECS
SL2800000
4. 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

5. Computational chemical data
  • Molecular Weight: 196.15627g/mol
  • Molecular Formula: C13H15NO5S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 184.01202123
  • Monoisotopic Mass: 184.01202123
  • Complexity: 220
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 112
  • Heavy Atom Count: 13
  • 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: AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAACAyBkAAwxoAQQgCBACRCQwCCAAAgIgAoiAAHbIoKJiKS0dOAcABkwFEI2AewQAAAAEAAAAQAEAAAgAAACAAgAAAAAAAAAA==
7. Realated Product Infomation