5-methoxybenzene-1,3-diol

• ChemBase ID: 148335
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: COc1cc(cc(c1)O)O
• Canonical SMILES: COc1cc(O)cc(c1)O
• InChI: InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
• InChIKey: HDVRLUFGYQYLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxybenzene-1,3-diol
• IUPAC Traditional name: 3,5-dihydroxyanisole
• Synonyms: 3,5-Dihydroxyanisole; Phloroglucinol monomethyl ether; 5-Methoxyresorcinol; 3,5-二羟基苯甲醚; 藤黄酚单甲酯; 5-甲氧基间苯二酚

Database IDs

• CAS Number: 2174-64-3
• EC Number: 218-532-9
• MDL Number: MFCD00002285
• Beilstein Number: 1423578
• PubChem SID: 24853905; 162242511
• PubChem CID: 71648

CALCULATED PROPERTIES

• Acid pKa: 9.228587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2083633
• LogD (pH = 7.4): 1.2020847
• Log P: 1.2084439
• Molar Refractivity: 36.483 cm^3
• Polarizability: 14.07676 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C; 78-80 °C(lit.); 83-85 °C (2nd modification)
• Boiling Point: 188-189 °C/12 mmHg(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3OC6H3-1,3-(OH)2

DETAILS

Sigma Aldrich - 232491

Packaging
5 g in glass bottle