3,4,5-Trimethoxyphenylacetonitrile - CAS 13338-63-1
Catalog: |
BB007745 |
Product Name: |
3,4,5-Trimethoxyphenylacetonitrile |
CAS: |
13338-63-1 |
Synonyms: |
Benzeneacetonitrile, 3,4,5-trimethoxy-; 3,4,5-Trimethoxybenzeneacetonitrile; Acetonitrile, (3,4,5-trimethoxyphenyl)-; (3,4,5-Trimethoxyphenyl)acetonitrile; 3,4,5-Trimethoxybenzyl cyanide; 3,4,5-Trimethoxybenzylnitrile; NSC 97556 |
IUPAC Name: | 2-(3,4,5-trimethoxyphenyl)acetonitrile |
Molecular Weight: | 207.23 |
Molecular Formula: | C11H13NO3 |
Canonical SMILES: | COC1=CC(=CC(=C1OC)OC)CC#N |
InChI: | InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3 |
InChI Key: | ACFJNTXCEQCDBX-UHFFFAOYSA-N |
Boiling Point: | 327.9±37.0°C at 760 mmHg |
Melting Point: | 77°C |
Purity: | 95% |
Density: | 1.104±0.06 g/cm3 |
Solubility: | Soluble in Methanol |
Appearance: | White to Light Yellow Powder to Crystal |
Storage: | Store at RT |
MDL: | MFCD00001912 |
LogP: | 1.77848 |
GHS Hazard Statement: | H302 (97.73%): 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 |
KR-102032053-B1 | Composition for insecticide or acaricide containing cyanide derivatives or salt thereof | 20180413 |
DE-102018201548-A1 | Electrolytic composition for electrochemical cell for high temperature applications | 20180201 |
WO-2019149812-A1 | Electrolyte composition for electrochemical cell for high-temperature applications | 20180201 |
CN-107445823-B | Preparation method of 3, 4, 5-trimethoxyphenylacetic acid | 20170829 |
CN-109384689-A | The combretastatin A4 analog and its application in preparation of anti-tumor drugs of cyano-containing ethylene connection chain | 20170804 |
PMID | Publication Date | Title | Journal |
22412611 | 20120301 | (Z)-3-(1H-Indol-3-yl)-2-(3,4,5-tri-methoxy-phen-yl)acrylonitrile | Acta crystallographica. Section E, Structure reports online |
22412613 | 20120301 | (Z)-3-(1-Benzofuran-2-yl)-2-(3,4,5-tri-meth-oxy-phen-yl)acrylonitrile | Acta crystallographica. Section E, Structure reports online |
18057629 | 20071201 | (Z)-3-(Benzo[b]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile and (E)-3-(benzo[b]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile. [corrected] | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 221 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 207.08954328 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 207.08954328 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 51.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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