| CAS Number | 88071-90-3 |
| Catalog Number | AG008CYM(AGN-PC-0N8S9N) |
| Chemical Name | Methyl 3-(bromomethyl)-4-nitrobenzoate |
| IUPAC Name | methyl 3-(bromomethyl)-4-nitrobenzoate |
| InChI | InChI=1S/C9H8BrNO4/c1-15-9(12)6-2-3-8(11(13)14)7(4-6)5-10/h2-4H,5H2,1H3 |
| InChI Key | FMYMKUZFDVJUIQ-UHFFFAOYSA-N |
| MDL Number | MFCD25968335 |
| Molecular Formula | C9H8BrNO4 |
| Molecular Weight | 274.0681 |
| SMILES | O=C(C1=CC=C(C(CBr)=C1)[N+]([O-])=O)OC |
| Synonyms | 88071-90-3,
methyl 3-(bromomethyl)-4-nitrobenzoate,
methyl 3-bromomethyl-4-nitrobenzoate,
Benzoic acid,3-(bromomethyl)-4-nitro-,methyl ester,
Benzoic acid, 3-(bromomethyl)-4-nitro-, methyl ester,
3-bromomethyl-4-nitro-benzoic acid methyl ester,
SCHEMBL2876988,
CTK3B8586,
DTXSID70443506,
FMYMKUZFDVJUIQ-UHFFFAOYSA-N,
MFCD25968335,
ZINC39173063,
ACN-025138,
CID10683691,
Methyl 3-(bromomethyl)-4-nitro-benzoate,
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| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.07g/mol |
| Monoisotopic Mass | 272.964g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number