3-Methyl-5-nitrobenzoic Acid - CAS 113882-33-0
Catalog: |
BB003279 |
Product Name: |
3-Methyl-5-nitrobenzoic Acid |
CAS: |
113882-33-0 |
Synonyms: |
3-methyl-5-nitrobenzoic acid; 3-methyl-5-nitrobenzoic acid |
IUPAC Name: | 3-methyl-5-nitrobenzoic acid |
Description: | 3-Methyl-5-nitrobenzoic Acid (CAS# 113882-33-0) is a useful research chemical. |
Molecular Weight: | 181.15 |
Molecular Formula: | C8H7NO4 |
Canonical SMILES: | CC1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C8H7NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11) |
InChI Key: | XAPRFOJQNGFJSZ-UHFFFAOYSA-N |
Appearance: | White powder |
MDL: | MFCD00129754 |
LogP: | 2.12460 |
Publication Number | Title | Priority Date |
CN-112618662-A | Traditional Chinese medicine formula for treating leg cramp | 20201216 |
CN-111876207-A | Method for synthesizing high-performance dispersant from 3-methyl-2-nitrobenzoic acid wastewater | 20200611 |
WO-2021143924-A1 | Boric acid derivative | 20200119 |
WO-2021127214-A1 | Synthetic processes and intermediates | 20191220 |
CN-112441907-A | Method for co-producing mono-substituted methyl benzoic acid and mono-substituted phthalic acid | 20190830 |
Complexity: | 223 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.0375077 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.0375077 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 83.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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