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3-Bromo-4-propylbenzoic acid - ≥95%, high purity , CAS No.1131615-01-4

COA

Grade & Purity:

≥95%

Cas Number: 1131615-01-4
Molecular Weight: 243.1
PubChem CID: 20387043

In stock

Item Number

B729803

Grouped product items
SKU	Size	Availability	Price	Qty
B729803-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$198.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 Halobenzoic acids

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 Phenylpropanes Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Phenylpropane - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - 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
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-bromo-4-propylbenzoic acid
INCHI	InChI=1S/C10H11BrO2/c1-2-3-7-4-5-8(10(12)13)6-9(7)11/h4-6H,2-3H2,1H3,(H,12,13)
InChIKey	VLXUNAMNAIRVJU-UHFFFAOYSA-N
Smiles	CCCC1=C(C=C(C=C1)C(=O)O)Br
Isomeric SMILES	CCCC1=C(C=C(C=C1)C(=O)O)Br
PubChem CID	20387043
Molecular Weight	243.1

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	243.100 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	241.994 Da
Monoisotopic Mass	241.994 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	182.000
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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