3,4-Dimethoxybenzonitrile - CAS 2024-83-1
Catalog: |
BB015731 |
Product Name: |
3,4-Dimethoxybenzonitrile |
CAS: |
2024-83-1 |
Synonyms: |
3,4-dimethoxybenzonitrile |
IUPAC Name: | 3,4-dimethoxybenzonitrile |
Description: | 3,4-Dimethoxybenzonitrile (CAS# 2024-83-1) is a useful research chemical. |
Molecular Weight: | 163.17 |
Molecular Formula: | C9H9NO2 |
Canonical SMILES: | COC1=C(C=C(C=C1)C#N)OC |
InChI: | InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3 |
InChI Key: | OSEQIDSFSBWXRE-UHFFFAOYSA-N |
Boiling Point: | 266.2 ℃ |
Purity: | 97+ % |
Density: | 1.12 g/cm3 |
Appearance: | White to light yellow crystal powder |
MDL: | MFCD00001802 |
LogP: | 1.57548 |
GHS Hazard Statement: | H302 (97.67%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112409257-A | Preparation method of deuterium-labeled higenamine stable isotope compound | 20201130 |
CN-111606823-A | Method for converting aromatic aldehyde into aromatic nitrile by using inorganic ammonium as nitrogen source and promoted by sulfur powder | 20200624 |
CN-111302970-A | Preparation method of 3, 4-dimethoxy benzonitrile | 20200403 |
CN-111302970-B | Preparation method of 3, 4-dimethoxy benzonitrile | 20200403 |
CN-111303444-A | Metal organic framework material with dynamic structural change and preparation method thereof | 20200306 |
PMID | Publication Date | Title | Journal |
21752703 | 20111015 | FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
Complexity: | 184 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 163.063328530 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 163.063328530 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 42.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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