2-methoxybenzene-1,4-diol

• ChemBase ID: 92346
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: O(c1c(ccc(c1)O)O)C
• Canonical SMILES: COc1cc(O)ccc1O
• InChI: InChI=1S/C7H8O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3
• InChIKey: LAQYHRQFABOIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzene-1,4-diol
• IUPAC Traditional name: 1,4-benzenediol, 2-methoxy-
• Synonyms: 2-Methoxybenzene-1,4-diol; 2,5-Dihydroxyanisol; 2-Methoxyhydroquinone; 2,5-Dihydroxyanisole; 2,5-Dihydroxy-1-methoxybenzene; 2-Methoxyhydroquinone; 2-Methoxybenzene-1,4-diol; 2,5-Dihydroxyanisole; 二甲氧基对苯二酚; 2-甲氧基氢醌; 2-甲氧基对苯二酚

Database IDs

• CAS Number: 824-46-4
• EC Number: 212-530-1
• MDL Number: MFCD00013971
• Beilstein Number: 2045285
• PubChem SID: 162079044; 24850606
• PubChem CID: 69988

CALCULATED PROPERTIES

• Acid pKa: 9.839258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2084241
• LogD (pH = 7.4): 1.2068763
• Log P: 1.2084439
• Molar Refractivity: 36.483 cm^3
• Polarizability: 14.077281 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-91°C; 87-91°C; 88-91 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)C6H3(OH)2

DETAILS

Sigma Aldrich - 176893

Packaging
5, 25 g in glass bottle