3-methoxyphenol

• ChemBase ID: 107700
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: COc1cccc(O)c1
• Canonical SMILES: COc1cccc(c1)O
• InChI: InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
• InChIKey: ASHGTJPOSUFTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyphenol
• IUPAC Traditional name: 3-methoxyphenol
• Synonyms: 3-Hydroxyanisol; Resorcinol monomethyl ether; 3-Methoxyphenol; 3-methoxyphenol; m-METHOXYPHENOL; m-Methoxyphenol; 1-Hydroxy-3-methoxybenzene; 3-Hydroxyanisole; NSC 21735; Resorcinol Methyl Ether; m-Guaiacol; m-Hydroxyanisol; m-Hydroxyanisole; m-Methoxyphenol; 3-羟基苯甲醚; 间苯二酚单甲醚; 3-甲氧基苯酚

Database IDs

• CAS Number: 150-19-6
• EC Number: 205-754-6
• MDL Number: MFCD00002267
• Beilstein Number: 1209898
• PubChem SID: 162094093; 24859737
• PubChem CID: 9007

CALCULATED PROPERTIES

• Acid pKa: 9.491317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5119652
• LogD (pH = 7.4): 1.5085255
• Log P: 1.5120093
• Molar Refractivity: 34.5021 cm^3
• Polarizability: 13.447871 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Yellow Oil; Oil
• Melting Point: -18°C
• Boiling Point: 113-115 °C/5 mmHg(lit.); 244°C
• Flash Point: 112 °C; 124°C(255°F); 233.6 °F
• Density: 1.131 g/mL at 25 °C(lit.); 1.140
• Refractive Index: 1.5520; n20/D 1.552; n20/D 1.552(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: SL7524000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38-41; 20/21/22-37/38-41; R:22-36
• Safety Statements: 26-36/37/39; S:26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H332-H311-H315-H318; H311-H302-H332-H315-H335-H318
• GHS Precautionary statements: P261-P305+P351+P338-P361-P302+P352-P405-P501A; P280-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 95+%; 96%; 97%
• Grade: purum
• Linear Formula: CH3OC6H4OH

DETAILS

MP Biomedicals - 05204642

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 328456

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 83632

Caution
may discolor yellow to red on storage

Toronto Research Chemicals - M265305

A phenol derivative with used as catalysts and as building blocks in synthesis of organic compounds such as antioxidants.

REFERENCES

• Dittmar, T. et al.: Chem. Ingen. Tech. et al.: 76, 1167 (2004)
• Vad, N.M. et al.: Chem.-Biol. Interact., 183, 462 (2004)