5-Methyl-2-nitrobenzoic acid - CAS 3113-72-2
Catalog: |
BB020810 |
Product Name: |
5-Methyl-2-nitrobenzoic acid |
CAS: |
3113-72-2 |
Synonyms: |
Benzoic acid, 5-methyl-2-nitro-; m-Toluic acid, 6-nitro-; 2-Nitro-5-methylbenzoic acid; 3-Methyl-6-nitrobenzoic acid; 5-Methyl-2-nitrobenzoate; NSC 38067 |
IUPAC Name: | 5-methyl-2-nitrobenzoic acid |
Molecular Weight: | 181.15 |
Molecular Formula: | C8H7NO4 |
Canonical SMILES: | CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
InChI Key: | QRRSIFNWHCKMSW-UHFFFAOYSA-N |
Boiling Point: | 363.8±30.0°C at 760 mmHg |
Melting Point: | 219°C |
Purity: | ≥95% |
Density: | 1.392±0.06 g/cm3 |
Solubility: | Soluble in Water |
Appearance: | White to Yellow Powder to Crystalline Powder |
Storage: | Store at RT |
MDL: | MFCD00007368 |
LogP: | 2.12460 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113004241-A | 11, 20-dicarbonyl economic oridonin 14-O-benzoic acid esterified derivative and preparation method and application thereof | 20210305 |
CN-111995523-A | Resource utilization method of nitrobenzoic acid derivative waste acid liquor | 20200909 |
CN-111943153-A | Method and system for treating nitric acid containing high-boiling-point organic matter, and method and apparatus for producing substituted nitrobenzoic acid | 20200807 |
CN-213112536-U | Processing system of nitric acid containing high-boiling point organic matter and equipment for preparing substituted nitrobenzoic acid | 20200807 |
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PMID | Publication Date | Title | Journal |
22446760 | 20120615 | Vibrational spectroscopic studies, molecular orbital calculations and chemical reactivity of 6-nitro-m-toluic acid | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
Complexity: | 223 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.03750770 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.03750770 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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