| CAS Number | 23754-43-0 |
| Catalog Number | AG006V46(AGN-PC-0NEWN4) |
| Chemical Name | 3-(methylcarbamoyl)benzoic Acid |
| IUPAC Name | 3-(methylcarbamoyl)benzoic acid |
| InChI | InChI=1S/C9H9NO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) |
| InChI Key | ISDXXBVYCIDTIV-UHFFFAOYSA-N |
| MDL Number | MFCD12173484 |
| Molecular Formula | C9H9NO3 |
| Molecular Weight | 179.1727 |
| SMILES | O=C(O)C1=CC=CC(C(NC)=O)=C1 |
| Synonyms | 3-(methylcarbamoyl)benzoic Acid,
23754-43-0,
Benzoic acid, 3-[(methylamino)carbonyl]-,
N-methyl-isophthalamic acid,
SCHEMBL1200585,
CTK0J5444,
DTXSID90452958,
ISDXXBVYCIDTIV-UHFFFAOYSA-N,
ZINC35347404,
AKOS008131971,
MCULE-1248365007,
NE22058,
EN300-90489,
Z1262327404,
CID11041293,
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| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.175g/mol |
| Monoisotopic Mass | 179.058g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number