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3-Bromo-5-isopropoxybenzoic acid - 98%, high purity , CAS No.1119779-04-2
Basic Description
Synonyms
3-BROMO-5-ISOPROPOXYBENZOIC ACID | 1119779-04-2 | 3-bromo-5-propan-2-yloxybenzoic acid | 3-bromo-5-(propan-2-yloxy)benzoic acid | 3-bromo-5-isopropoxy-benzoic acid | SCHEMBL2657385 | DTXSID90681822 | NJBLBPFZZDTKTM-UHFFFAOYSA-N | MFCD16618944 | AKOS015834265 | 3-BROMO-5-ISOP
Specifications & Purity
≥98%
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
Halobenzoic acids and derivatives
Direct Parent
Halobenzoic acids
Alternative Parents
3-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
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-bromo-5-propan-2-yloxybenzoic acid
INCHI
InChI=1S/C10H11BrO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6H,1-2H3,(H,12,13)
InChIKey
NJBLBPFZZDTKTM-UHFFFAOYSA-N
Smiles
CC(C)OC1=CC(=CC(=C1)C(=O)O)Br
Isomeric SMILES
CC(C)OC1=CC(=CC(=C1)C(=O)O)Br
Molecular Weight
259.1
Reaxy-Rn
14550403
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14550403&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
259.100 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
257.989 Da
Monoisotopic Mass
257.989 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
206.000
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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