| CAS Number | 120077-67-0 |
| Catalog Number | AG00HF8T(AGN-PC-0NJJCZ) |
| Chemical Name | Benzoic acid, 4-bromo-3-chloro-, ethyl ester |
| IUPAC Name | ethyl 4-bromo-3-chlorobenzoate |
| InChI | InChI=1S/C9H8BrClO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3 |
| InChI Key | MFEKZEDRMMGDFI-UHFFFAOYSA-N |
| MDL Number | MFCD17779947 |
| Molecular Formula | C9H8BrClO2 |
| Molecular Weight | 263.5156 |
| SMILES | CCOC(C1=CC(Cl)=C(Br)C=C1)=O |
| Synonyms | ethyl 4-bromo-3-chlorobenzoate,
120077-67-0,
Benzoic acid, 4-bromo-3-chloro-, ethyl ester,
4-Bromo-3-chlorobenzoic acid ethyl ester,
4-Bromo-3-chloro-benzoic acid ethyl ester,
SCHEMBL399841,
KS-00003SUI,
MFEKZEDRMMGDFI-UHFFFAOYSA-N,
MFCD17779947,
STL353634,
ZINC39251367,
AKOS016036146,
MCULE-6847386106,
NE41303,
TS-00849,
AP-970/43482476,
Z1432333885,
ethyl 3-chloro-4-bromobenzoate,
|
| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.94g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.515g/mol |
| Monoisotopic Mass | 261.94g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number