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Ethyl 4-(3-nitrophenyl)benzoate - 98%, high purity , CAS No.108620-55-9
Basic Description
Synonyms
Ethyl 4-(3-nitrophenyl)benzoate | 108620-55-9 | Ethyl 3'-nitro-[1,1'-biphenyl]-4-carboxylate | Ethyl 3/'-nitro-[1,1/'-biphenyl]-4-carboxylate | Ethyl3'-nitro-[1,1'-biphenyl]-4-carboxylate | SCHEMBL5944038 | DTXSID10571397 | WCZWAMAIMGEQNT-UHFFFAOYSA-N | MFCD21332969 | ethy
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Biphenyls and derivatives
Alternative Parents
Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Biphenyl - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
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
IUPAC Name
ethyl 4-(3-nitrophenyl)benzoate
INCHI
InChI=1S/C15H13NO4/c1-2-20-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)19/h3-10H,2H2,1H3
InChIKey
WCZWAMAIMGEQNT-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-]
Isomeric SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-]
Molecular Weight
271.3
Reaxy-Rn
3357928
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3357928&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
271.270 g/mol
XLogP3
4.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
271.084 Da
Monoisotopic Mass
271.084 Da
Topological Polar Surface Area
72.100 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
344.000
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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