| CAS Number | 220444-99-5 |
| Catalog Number | AG01DX8B(AGN-PC-0WOHHE) |
| Chemical Name | 7-chloro-1-(4-nitrophenyl)isochromane |
| IUPAC Name | 7-chloro-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene |
| InChI | InChI=1S/C15H12ClNO3/c16-12-4-1-10-7-8-20-15(14(10)9-12)11-2-5-13(6-3-11)17(18)19/h1-6,9,15H,7-8H2 |
| InChI Key | SQIJUBRIDNBRQV-UHFFFAOYSA-N |
| MDL Number | MFCD30490701 |
| Molecular Formula | C15H12ClNO3 |
| Molecular Weight | 289.7137 |
| SMILES | O=[N+](C1=CC=C(C2OCCC3=C2C=C(Cl)C=C3)C=C1)[O-] |
| Synonyms | 220444-99-5,
7-chloro-1-(4-nitrophenyl)isochromane,
SCHEMBL6992198,
7-chloro-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene,
SQIJUBRIDNBRQV-UHFFFAOYSA-N,
1H-2-Benzopyran,7-chloro-3,4-dihydro-1-(4-nitrophenyl)-,
AKOS032961559,
7-Chloro-1-(4-nitrophenyl)-isochromane,
|
| Complexity | 352 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.715g/mol |
| Monoisotopic Mass | 289.051g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number