| CAS Number | 220464-68-6 |
| Catalog Number | AG007PZI(AGN-PC-0NHX86) |
| Chemical Name | Benzoic acid,3-(bromomethyl)-4-chloro-, methyl ester |
| IUPAC Name | methyl 3-(bromomethyl)-4-chlorobenzoate |
| InChI | InChI=1S/C9H8BrClO2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3 |
| InChI Key | OXXGTEJKZZKAJV-UHFFFAOYSA-N |
| MDL Number | MFCD16036858 |
| Molecular Formula | C9H8BrClO2 |
| Molecular Weight | 263.5156 |
| SMILES | O=C(OC)C1=CC=C(Cl)C(CBr)=C1 |
| Synonyms | METHYL 3-(BROMOMETHYL)-4-CHLOROBENZOATE,
220464-68-6,
methyl 3-bromomethyl-4-chlorobenzoate,
Benzoic acid,3-(bromomethyl)-4-chloro-, methyl ester,
SCHEMBL694449,
CTK4E8383,
DTXSID50478518,
OXXGTEJKZZKAJV-UHFFFAOYSA-N,
methyl 3-bromomethy-4-chlorobenzoate,
ZINC38876110,
NE30035,
SC-36990,
Methyl 3-(bromomethyl)-4-chlorobenzoate, AldrichCPR,
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| 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 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number