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Methyl 4-(3-aminophenyl)-2-fluorobenzoate, HCl - 98%, high purity , CAS No.1373232-44-0
Basic Description
Synonyms
1373232-44-0 | Methyl 3'-amino-3-fluoro-[1,1'-biphenyl]-4-carboxylate hydrochloride | Methyl 4-(3-aminophenyl)-2-fluorobenzoate hydrochloride | METHYL 4-(3-AMINOPHENYL)-2-FLUOROBENZOATE, HCL | methyl 4-(3-aminophenyl)-2-fluorobenzoate;hydrochloride | Methyl 4-(3-am
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 2-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Biphenyl - Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Primary amine - Amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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
methyl 4-(3-aminophenyl)-2-fluorobenzoate;hydrochloride
INCHI
InChI=1S/C14H12FNO2.ClH/c1-18-14(17)12-6-5-10(8-13(12)15)9-3-2-4-11(16)7-9;/h2-8H,16H2,1H3;1H
InChIKey
XGCWMHLJNLWDHO-UHFFFAOYSA-N
Smiles
COC(=O)C1=C(C=C(C=C1)C2=CC(=CC=C2)N)F.Cl
Isomeric SMILES
COC(=O)C1=C(C=C(C=C1)C2=CC(=CC=C2)N)F.Cl
PubChem CID
70701219
Molecular Weight
281.7
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
281.710 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
281.062 Da
Monoisotopic Mass
281.062 Da
Topological Polar Surface Area
52.300 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
298.000
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
2
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