| CAS Number | 914637-17-5 |
| Catalog Number | AG00GRYM |
| Chemical Name | 4-Bromo-3-(trifluoromethyl)phenylacetic acid |
| IUPAC Name | 2-[4-bromo-3-(trifluoromethyl)phenyl]acetic acid |
| InChI | InChI=1S/C9H6BrF3O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15) |
| InChI Key | XHELBVCWQUJGRW-UHFFFAOYSA-N |
| MDL Number | MFCD08532504 |
| Molecular Formula | C9H6BrF3O2 |
| Molecular Weight | 283.0419 |
| SMILES | OC(CC1=CC(C(F)(F)F)=C(Br)C=C1)=O |
| Synonyms | 4-Bromo-3-(trifluoromethyl)phenylacetic acid,
914637-17-5,
2-(4-bromo-3-(trifluoromethyl)phenyl)acetic acid,
2-[4-bromo-3-(trifluoromethyl)phenyl]acetic acid,
SCHEMBL7463566,
CTK7J2261,
XHELBVCWQUJGRW-UHFFFAOYSA-N,
KS-00003R0G,
ZX-AP003356,
KM3018,
MFCD08532504,
PC9210,
ZINC16159925,
AKOS026675574,
PS-7213,
2-Bromo-5-(carboxymethyl)benzotrifluoride,
SY247712,
FT-0721741,
MFCD08532504 (95%),
[4-bromo-3-(trifluoromethyl)phenyl]acetic acid,
|
| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 281.95g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.044g/mol |
| Monoisotopic Mass | 281.95g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number