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3-Allyl-4-methoxybenzoic acid - 97%, high purity , CAS No.7501-09-9
Basic Description
Synonyms
FT-0744814 | DTXSID10324961 | 4-methoxy-3-(prop-2-en-1-yl)benzoic acid | AKOS000301648 | MFCD03312919 | 4-methoxy-3-prop-2-enylbenzoic acid | 3-Allyl-4-methoxybenzoic acid, AldrichCPR | SCHEMBL4982250 | LS-10591 | NSC408074 | NSC-408074 | 3-Allyl-4-methox
Specifications & Purity
≥97%
Legal Information
Product of ChemBridge Corp.
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
P-methoxybenzoic acids and derivatives
Alternative Parents
Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
P-methoxybenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 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
4-methoxy-3-prop-2-enylbenzoic acid
INCHI
InChI=1S/C11H12O3/c1-3-4-8-7-9(11(12)13)5-6-10(8)14-2/h3,5-7H,1,4H2,2H3,(H,12,13)
InChIKey
LGIGQNDSEONVRB-UHFFFAOYSA-N
Smiles
COC1=C(C=C(C=C1)C(=O)O)CC=C
Isomeric SMILES
COC1=C(C=C(C=C1)C(=O)O)CC=C
Molecular Weight
192.21
Reaxy-Rn
3262613
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3262613&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
192.210 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
192.079 Da
Monoisotopic Mass
192.079 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
213.000
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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