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3-(3-Nitrophenoxy)propionic acid - 95%, high purity , CAS No.91004-46-5
Basic Description
Synonyms
3-(3-NITROPHENOXY)PROPIONIC ACID | 91004-46-5 | 3-(3-nitrophenoxy)propanoic acid | MFCD09049926 | ghl.PD_Mitscher_leg0.1281 | Propanoic acid, 3-(3-nitrophenoxy)- | DTXSID40415679 | AKOS000133761 | CS-W003588 | DS-1145 | 3-(3-NITROPHENOXY)PROPIONICACID | SY008327 | FT-0701621 | EN3
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
3-phenoxypropionic acids
Intermediate Tree Nodes
Not available
Direct Parent
3-phenoxypropionic acids
Alternative Parents
Nitrophenyl ethers Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-phenoxypropionic acid - Nitrophenyl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Ether - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic acid.
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
3-(3-nitrophenoxy)propanoic acid
INCHI
InChI=1S/C9H9NO5/c11-9(12)4-5-15-8-3-1-2-7(6-8)10(13)14/h1-3,6H,4-5H2,(H,11,12)
InChIKey
XNYOLXUXRGLEAH-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)OCCC(=O)O)[N+](=O)[O-]
Isomeric SMILES
C1=CC(=CC(=C1)OCCC(=O)O)[N+](=O)[O-]
Molecular Weight
211.17
Reaxy-Rn
2529531
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2529531&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
211.170 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
211.048 Da
Monoisotopic Mass
211.048 Da
Topological Polar Surface Area
92.400 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
237.000
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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