| Canonical Smiles | COC1=C(C=CC(=C1N)C(=O)O)F |
|---|---|
| IUPAC Name | 2-amino-4-fluoro-3-methoxybenzoic acid |
| InChIKey | GDMDGZTWBKBRRA-UHFFFAOYSA-N |
| INCHI | 1S/C8H8FNO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,10H2,1H3,(H,11,12) |
| Isomeric SMILES | COC1=C(C=CC(=C1N)C(=O)O)F |
| Molecular Weight | 185.15 |
| Reaxy-Rn | 34047937 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34047937&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | M-methoxybenzoic acids and derivatives |
| Alternative Parents | 4-halobenzoic acids Aminobenzoic acids Halobenzoic acids Aminophenyl ethers Methoxyanilines Benzoic acids Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Vinylogous amides Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Primary amines |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Aminophenyl ether - Benzoic acid - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Vinylogous amide - Amino acid - Amino acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. |
| External Descriptors | Not available |
| Molecular Weight | 185.150 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 185.049 Da |
| Monoisotopic Mass | 185.049 Da |
| Topological Polar Surface Area | 72.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 200.000 |
| 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 |
