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Methyl 2-bromo-6-methoxybenzoate - 97%, high purity , CAS No.31786-46-6
Basic Description
Synonyms
METHYL 2-BROMO-6-METHOXYBENZOATE | 31786-46-6 | MFCD14697992 | Methyl2-bromo-6-methoxybenzoate | Benzoic acid, 2-bromo-6-methoxy-, methyl ester | SCHEMBL16008472 | DTXSID90552947 | LPZDOTAGNAUWRS-UHFFFAOYSA-N | AKOS015834882 | BS-28076 | SY239845 | 2-Bromo-6-methoxybenzoic aci
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Methoxybenzoic acids and derivatives
Direct Parent
O-methoxybenzoic acids and derivatives
Alternative Parents
Benzoic acid esters 2-halobenzoic acids and derivatives Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Vinylogous halides Methyl esters Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
O-methoxybenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organobromide - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
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 2-bromo-6-methoxybenzoate
INCHI
InChI=1S/C9H9BrO3/c1-12-7-5-3-4-6(10)8(7)9(11)13-2/h3-5H,1-2H3
InChIKey
LPZDOTAGNAUWRS-UHFFFAOYSA-N
Smiles
COC1=C(C(=CC=C1)Br)C(=O)OC
Isomeric SMILES
COC1=C(C(=CC=C1)Br)C(=O)OC
Molecular Weight
245.1
Reaxy-Rn
2365933
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2365933&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
245.070 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
243.974 Da
Monoisotopic Mass
243.974 Da
Topological Polar Surface Area
35.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
184.000
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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