| CAS Number | 39053-47-9 |
| Catalog Number | AG00I7PU |
| Chemical Name | 2,4-Dimethyl-3-nitrobenzoic acid |
| IUPAC Name | 2,4-dimethyl-3-nitrobenzoic acid |
| InChI | InChI=1S/C9H9NO4/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14/h3-4H,1-2H3,(H,11,12) |
| InChI Key | KBUZCIJRGFXZMN-UHFFFAOYSA-N |
| MDL Number | MFCD08693503 |
| Molecular Formula | C9H9NO4 |
| Molecular Weight | 195.1721 |
| SMILES | O=C(O)C1=CC=C(C)C([N+]([O-])=O)=C1C |
| Synonyms | 2,4-dimethyl-3-nitrobenzoic acid,
39053-47-9,
SCHEMBL2381588,
2,4-Dimethyl-3-nitro-benzoic acid,
MFCD08693503,
ZINC39291424,
AKOS000278161,
AS-46405,
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| Complexity | 248 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 195.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 195.174g/mol |
| Monoisotopic Mass | 195.053g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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Signal Words
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warning
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UN Code
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Certificate of Analysis
Lot Number