3-Methyl-4-nitrobenzoic acid - CAS 3113-71-1
Catalog: |
BB020809 |
Product Name: |
3-Methyl-4-nitrobenzoic acid |
CAS: |
3113-71-1 |
Synonyms: |
3-methyl-4-nitrobenzoic acid |
IUPAC Name: | 3-methyl-4-nitrobenzoic acid |
Description: | 3-Methyl-4-nitrobenzoic acid (CAS# 3113-71-1) is used as a reagent in the synthesis of influenza neuraminidase inhibitors with pyrrolidinobenzoic acid scaffold containing lipophilic side chains. |
Molecular Weight: | 181.15 |
Molecular Formula: | C8H7NO4 |
Canonical SMILES: | CC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11) |
InChI Key: | XDTTUTIFWDAMIX-UHFFFAOYSA-N |
Boiling Point: | 356 ℃ |
Melting Point: | 216-218 ℃ |
Purity: | 95 % |
Density: | 1.392 g/cm3 |
Solubility: | less than 1 mg/mL at 72 °F |
Appearance: | Yellowish to yellow crystalline powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00007168 |
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-113480433-A | Preparation method of 3-methyl-4-nitrobenzoic acid | 20210727 |
CN-113336773-A | Spiro-bis-benzoxazole diamine, preparation method and application thereof, polyimide, preparation method and application thereof | 20210629 |
CN-112661691-A | O-nitroacetophenol derivative and preparation method and application thereof | 20201231 |
CN-112500307-A | Ester group-containing aromatic diamine monomer and preparation method thereof | 20201202 |
CN-112142577-A | Metal-free catalytic oxidation system, oxygen oxidation method and production method applied to benzoic acid derivative | 20200923 |
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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