| CAS Number | 809272-64-8 |
| Catalog Number | AG00G529(AGN-PC-04SQHS) |
| Chemical Name | Phosphonic acid, [(3-broMo-7-cyano-2-naphthalenyl)difluoroMethyl]- (9CI) |
| IUPAC Name | [(3-bromo-7-cyanonaphthalen-2-yl)-difluoromethyl]phosphonic acid |
| InChI | InChI=1S/C12H7BrF2NO3P/c13-11-5-8-2-1-7(6-16)3-9(8)4-10(11)12(14,15)20(17,18)19/h1-5H,(H2,17,18,19) |
| InChI Key | BWJOQFMMTKEZGA-UHFFFAOYSA-N |
| MDL Number | MFCD19443182 |
| Molecular Formula | C12H7BrF2NO3P |
| Molecular Weight | 362.0634 |
| SMILES | C1(C#N)=CC2=CC(C(P(O)(O)=O)(F)F)=C(Br)C=C2C=C1 |
| Synonyms | ((3-bromo-7-cyano-2-naphthyl)(difluoro)methyl)phosphonic acid,
3-Br-CNDFMP,
PTP1B-IN-3,
CHEMBL259628,
809272-64-8,
BWJOQFMMTKEZGA-UHFFFAOYSA-N,
SCHEMBL340568,
CHEBI:94996,
BDBM50239833,
HY-15133,
CS-0003783,
BRD-K16554956-001-01-5,
(3-bromo-7-cyanonaphthalen-2-yl)difluoromethylphosphonic acid,
[(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid,
[(3-bromo-7-cyano-2-naphthyl)-(difluoro)methyl]phosphonic acid,
P-[(3-Bromo-7-cyano-2-naphthalenyl)difluoromethyl]phosphonic Acid,
Phosphonic acid, [(3-bromo-7-cyano-2-naphthalenyl)difluoromethyl]-,
Phosphonic acid, [(3-bromo-7-cyano-2-naphthalenyl)difluoromethyl]- (9CI),
|
| Complexity | 475 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 360.931g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 362.067g/mol |
| Monoisotopic Mass | 360.931g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 81.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number