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2-Bromo-4,5-dimethoxybenzonitrile - 97%, high purity , CAS No.109305-98-8
Basic Description
Synonyms
2-bromo-4,5-dimethoxybenzonitrile | 109305-98-8 | 2-bromo-4,5-dimethoxy-benzonitrile | MFCD02256761 | SCHEMBL7980232 | DTXSID40401673 | STK436805 | AKOS000303537 | DS-3090 | NCGC00340316-01 | SY101104 | CS-0196500 | 2-Bromo-4,5-dimethoxybenzonitrile, AldrichCPR | AB01332892-02
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Methoxybenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Dimethoxybenzenes
Alternative Parents
Phenoxy compounds Benzonitriles Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzonitrile - Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Nitrile - Carbonitrile - Ether - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Cyanide - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
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
504762948
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762948
IUPAC Name
2-bromo-4,5-dimethoxybenzonitrile
INCHI
InChI=1S/C9H8BrNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3
InChIKey
BCLBFUAPLHUFET-UHFFFAOYSA-N
Smiles
COC1=C(C=C(C(=C1)C#N)Br)OC
Isomeric SMILES
COC1=C(C=C(C(=C1)C#N)Br)OC
Molecular Weight
242.07
Reaxy-Rn
3283426
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3283426&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
242.070 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
240.974 Da
Monoisotopic Mass
240.974 Da
Topological Polar Surface Area
42.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
213.000
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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E2331229