| Canonical Smiles | CC1=CC(=CC(=C1OC)C(=O)O)Cl |
|---|---|
| IUPAC Name | 5-chloro-2-methoxy-3-methylbenzoic acid |
| InChIKey | HJDWCCOAKNMCDF-UHFFFAOYSA-N |
| INCHI | 1S/C9H9ClO3/c1-5-3-6(10)4-7(9(11)12)8(5)13-2/h3-4H,1-2H3,(H,11,12) |
| Molecular Weight | 200.62 |
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View spec sheet →Taxonomy Tree
| 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 | Halobenzoic acids 3-halobenzoic acids Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Toluene - Aryl chloride - Aryl halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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 |
| Molecular Weight | 200.620 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 200.024 Da |
| Monoisotopic Mass | 200.024 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 195.000 |
| 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 |
