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2-Chloro-1,4-diethoxybenzene - 98%, high purity , CAS No.52196-74-4
Basic Description
Synonyms
NSC 89737 | CCA19674 | EINECS 257-728-9 | 2-Chloro-1,4-diethoxybenzene | F87348 | NSC89737 | NSC-89737 | SCHEMBL3786617 | AS-59440 | 2,5-Diethoxy-1-chlorobenzene | A871048 | 1-Chloro-2,5-Diethoxybenzene | ZIMKMIAIVORSSX-UHFFFAOYSA-N | InChI=1/C10H13ClO2/c
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
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
488183322
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488183322
IUPAC Name
2-chloro-1,4-diethoxybenzene
INCHI
InChI=1S/C10H13ClO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4H2,1-2H3
InChIKey
ZIMKMIAIVORSSX-UHFFFAOYSA-N
Smiles
CCOC1=CC(=C(C=C1)OCC)Cl
Isomeric SMILES
CCOC1=CC(=C(C=C1)OCC)Cl
Molecular Weight
200.66
Reaxy-Rn
3257093
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3257093&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°C)
130 °C
Boil Point(°C)
266 °C
Molecular Weight
200.660 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
200.06 Da
Monoisotopic Mass
200.06 Da
Topological Polar Surface Area
18.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
141.000
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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G2320480