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2,3,4-Trimethoxybenzonitrile - >98.0%(GC), high purity , CAS No.43020-38-8
Basic Description
Synonyms
J-506874 | T3285 | A826107 | 2,3,4-Trimethoxybenzonitrile | Benzonitrile, 2,3,4-trimethoxy- | 2,3,4-trimethoxybenzenecarbonitrile | MFCD00001785 | AS-77481 | InChI=1/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H | EINECS 256-049-5 | D-4-CHLOROP
Specifications & Purity
≥98%(GC)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzonitriles
Intermediate Tree Nodes
Not available
Direct Parent
Benzonitriles
Alternative Parents
Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504759504
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759504
IUPAC Name
2,3,4-trimethoxybenzonitrile
INCHI
InChI=1S/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKey
YCSGHMDKBZNXJC-UHFFFAOYSA-N
Smiles
COC1=C(C(=C(C=C1)C#N)OC)OC
Isomeric SMILES
COC1=C(C(=C(C=C1)C#N)OC)OC
PubChem CID
606350
UN Number
3439
Packing Group
III
Molecular Weight
193.2
Reaxy-Rn
2728855
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Methanol
Boil Point(°C)
167 °C/8 mmHg
Melt Point(°C)
58 °C
Molecular Weight
193.200 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
193.074 Da
Monoisotopic Mass
193.074 Da
Topological Polar Surface Area
51.500 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
223.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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K2204794