| CAS Number | 1269292-02-5 |
| Catalog Number | AG000TIM(AGN-PC-09RZ7K) |
| Chemical Name | 3-Bromo-2-methyl-5-nitrobenzoic acid |
| IUPAC Name | 3-bromo-2-methyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(10(13)14)3-7(4)9/h2-3H,1H3,(H,11,12) |
| InChI Key | QQHDTQSCWLYJHU-UHFFFAOYSA-N |
| MDL Number | MFCD20275367 |
| Molecular Formula | C8H6BrNO4 |
| Molecular Weight | 260.0415 |
| SMILES | CC1=C(C(O)=O)C=C([N+]([O-])=O)C=C1Br |
| Synonyms | 3-BROMO-2-METHYL-5-NITROBENZOIC ACID,
1269292-02-5,
Benzoic acid, 3-bromo-2-methyl-5-nitro-,
3-Bromo-2-methyl-5-nitrobenzoicacid,
SCHEMBL7241358,
MFCD20275367,
ZINC71257389,
AKOS014882474,
ACN-000238,
3-Bromo-2-methyl-5-nitro-benzoic acid,
AS-48033,
L-1185,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.948g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.043g/mol |
| Monoisotopic Mass | 258.948g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number