| CAS Number | 55805-14-6 |
| Catalog Number | AG00DJI2(AGN-PC-0WCJIN) |
| Chemical Name | 4-(1,1-difluoroethyl)benzoic acid |
| IUPAC Name | 4-(1,1-difluoroethyl)benzoic acid |
| InChI | InChI=1S/C9H8F2O2/c1-9(10,11)7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H,12,13) |
| InChI Key | JYOQPEQDJAOTAU-UHFFFAOYSA-N |
| MDL Number | MFCD20643344 |
| Molecular Formula | C9H8F2O2 |
| Molecular Weight | 186.1554 |
| SMILES | CC(F)(F)C1=CC=C(C(O)=O)C=C1 |
| Synonyms | 4-(1,1-difluoroethyl)benzoic acid,
55805-14-6,
SCHEMBL4131036,
KS-00003TBV,
ZINC83345832,
AKOS023599375,
TS-02596,
Z2197092948,
ACN-032445,
|
| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 186.049236g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 186.15g/mol |
| Monoisotopic Mass | 186.049236g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number