| CAS Number | 1155604-85-5 |
| Catalog Number | AG01A86E |
| Chemical Name | 2-{[(4-Bromo-2-fluorophenyl)methyl]sulfanyl}acetic acid |
| IUPAC Name | 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetic acid |
| InChI | InChI=1S/C9H8BrFO2S/c10-7-2-1-6(8(11)3-7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13) |
| InChI Key | UJDGKQXMGVZDDT-UHFFFAOYSA-N |
| MDL Number | MFCD12169599 |
| Molecular Formula | C9H8BrFO2S |
| Molecular Weight | 279.1260 |
| SMILES | OC(CSCC1=C(F)C=C(Br)C=C1)=O |
| Synonyms | 2-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}acetic acid,
1155604-85-5,
CTK7J5881,
ZINC35082299,
AKOS008907455,
MCULE-7838645189,
NE47522,
EN300-60854,
Z19691244,
AC1Q76FP,
2-([(4-bromo-2-fluorophenyl)methyl]sulfanyl)acetic acid,
|
| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.94124g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.13g/mol |
| Monoisotopic Mass | 277.94124g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number