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3,5-Dibromo-2-methoxybenzaldehyde - 97%, high purity , CAS No.61657-65-6
Basic Description
Synonyms
DTXSID40363469 | 3,5-Dibromo-2-methoxybenzaldehyde, 97% | MFCD02093682 | Z55992887 | BBL009385 | InChI=1/C8H6Br2O2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H | SCHEMBL1071145 | FT-0640771 | A833351 | F82642 | NJFNLMDSRHQQNR-UHFFFAOYSA-N | EN300-08964 | STK198
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoyl derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoyl derivatives
Alternative Parents
Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl bromide - Ether - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
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
488191860
IUPAC Name
3,5-dibromo-2-methoxybenzaldehyde
INCHI
InChI=1S/C8H6Br2O2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H3
InChIKey
NJFNLMDSRHQQNR-UHFFFAOYSA-N
Smiles
COC1=C(C=C(C=C1Br)Br)C=O
Isomeric SMILES
COC1=C(C=C(C=C1Br)Br)C=O
Molecular Weight
293.95
Reaxy-Rn
3250322
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3250322&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
93 -96° C
Molecular Weight
293.940 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
293.871 Da
Monoisotopic Mass
291.873 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
163.000
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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H2231510