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
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
-
107693-53-8
3,4-dihydro-4,4,8-trimethyl-[1]Benzopyrano[3,4-d]imidazole
-
22399-37-7
[1]Benzopyrano[3,4-d]imidazole-2(3H)-thione, 1,4-dihydro-
-
107693-50-5
4,4,8-trimethyl-1,3-dihydro[1]benzopyrano[3,4-d]imidazol-2-one
-
1279019-11-2
2-(1,9-dihydro[1]benzopyrano[2,3-d]imidazol-2-yl)phenol
-
66077-74-5
8-chloro-3,4-dihydro-1H-[1]benzopyrano[3,4-d]imidazole-2-thione
-
1279019-13-4
7-chloro-2-(4-chlorophenyl)-1,9-dihydro[1]benzopyrano[2,3-d]imidazole
-
1574393-97-7
N-(1H-imidazol-2-yl)-2,4-dihydro[1]benzopyrano[4,3-c]pyrazole-3-carboxamide