Benzenemethanol, 2-hydroxy-3-methyl-
- Iupac Name：2-(hydroxymethyl)-6-methylphenol
- CAS No.: 22470-99-1
- Molecular Weight：138.166
- Modify Date.: 2023-04-06 02:10
1. Names and Identifiers
- 1.1 Name
- Benzenemethanol, 2-hydroxy-3-methyl-
- 1.2 Synonyms
2-(hydroxymethyl)-6-methylphenol 2-(hydroxymethyl)-6-methyl-phenol 2-Hydroxy-3-hydroxymethyl-toluol 2-hydroxy-3-methylbenzyl alcohol 2-Hydroxymethyl-6-methoxy-phenol 2-hydroxymethyl-6-methylphenol 2-Hydroxymethyl-6-methyl-phenol 3-Methylsaligen 6-Methyl-2-hydroxymethylphenol AKOS006295228 CHEMBL33063 CTK8A2994 MFCD06202776 ZINC6523155
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- 1.3 CAS No.
- 22470-99-1
- 1.4 CID
- 480254
- 1.5 Molecular Formula
- C8H10O2 (isomer)
- 1.6 Inchi
- InChI=1S/C8H10O2/c1-6-3-2-4-7(5-9)8(6)10/h2-4,9-10H,5H2,1H3
- 1.7 InChIkey
- VUEKJJIFJWIRJO-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C(=CC=C1)CO)O
- 1.9 Isomers Smiles
- CC1=C(C(=CC=C1)CO)O
2. Properties
- 2.1 Density
- 1.2±0.1 g/cm3 (Predicted)
- 2.1 Melting point
- 32.8-33.8 °C(Solv: ligroine (8032-32-4))
- 2.1 Boiling point
- 272.1±25.0 C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.583 (Predicted)
- 2.1 Flash Point
- 133.3±17.8 C (Predicted)
- 2.1 PSA
- 40.46000
- 2.1 logP
- 0.76 (Predicted)
- 2.1 pKa
- 10.27±0.10(Predicted)
3. Synthesis Route
22470-99-1Total: 2 Synthesis Route
4. Computational chemical data
- Molecular Weight: 138.166g/mol
- Molecular Formula: C8H10O2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.6
- Exact Mass: 138.068079557
- Monoisotopic Mass: 138.068079557
- Complexity: 103
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 40.5
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAECIgINyKCERKAcAAlwBEImAeAwGAOAAACAAAIAAAAAAQAABAAAAAAAAAAAA==
6. Realated Product Infomation
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