2-(Hydroxymethyl)benzoic acid
PubChem CID: 11920
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| Compound Synonyms | 2-(HYDROXYMETHYL)BENZOIC ACID, 612-20-4, Benzoic acid, 2-(hydroxymethyl)-, 2-Hydroxymethylbenzoic acid, 2-Hydroxymethyl-benzoic acid, o-Toluic acid, .alpha.-hydroxy-, UNII-KJ3Z1IJ8O3, alpha-Hydroxy-o-toluic acid, 2-hydroxymethyl benzoic acid, KJ3Z1IJ8O3, .alpha.-Hydroxy-o-toluic acid, 2-(hydroxymethyl)-benzoic acid, 2-methylolbenzoic acid, 2-carboxybenzyl alcohol, EINECS 210-298-6, NSC 30638, NSC-30638, O-CARBOXYBENZYL ALCOHOL, a-Hydroxy-O-toluic acid, 8CI, Benzyl alcohol 2-carboxylic acid, DTXSID30210099, O-(HYDROXYMETHYL)BENZOIC ACID, MFCD02151998, NSC 30638, o-(Hydroxymethyl)benzoic acid, Oxytoluylsaure, 2-Hydroxymethyl-Benozoic acid, 2-(hydroxymethyl)benzoate, SCHEMBL374696, o-Toluic acid, alpha-hydroxy-, DTXCID80132590, AAA61220, BCP34335, NSC30638, 2-(HYDROXYMETHYL)BENZOICACID, AB9435, BBL018811, STK039568, AKOS005382901, HY-W019358, o-Toluic acid, alpha-hydroxy- (8CI), AS-10111, PD158349, SY117339, Benzoic acid, 2-(hydroxymethyl)- (9CI), CS-0028786, NS00010676, EN300-68822, H57076, Q27282279, Z425446262, 210-298-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OCcccccc6C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)benzoic acid |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MGMNPSAERQZUIM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2-Hydroxymethylbenzoic acid, 2-Hydroxymethylbenzoate, 2-(Hydroxymethyl)benzoate, 2-(Hydroxymethyl)-benzoic acid, 2-Carboxybenzyl alcohol, 2-Hydroxymethyl-benzoic acid, 2-Methylolbenzoic acid, a-Hydroxy-O-toluic acid, 8ci, alpha-Hydroxy-O-toluic acid, Benzoic acid, 2-(hydroxymethyl)- (9ci), Benzyl alcohol 2-carboxylic acid, O-Toluic acid, alpha-hydroxy- (8ci), 2-hydroxymethyl benzoic acid |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)O |
| Compound Name | 2-(Hydroxymethyl)benzoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11) |
| Smiles | C1=CC=C(C(=C1)CO)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802