4-bromo-2-methoxyphenol

• ChemBase ID: 80154
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: O(c1cc(ccc1O)Br)C
• Canonical SMILES: COc1cc(Br)ccc1O
• InChI: InChI=1S/C7H7BrO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
• InChIKey: WHSIIJQOEGXWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxyphenol
• IUPAC Traditional name: 4-bromo-2-methoxyphenol
• Synonyms: 4-Bromoguaiacol; 5-Bromo-2-hydroxyanisole; 4-Bromo-2-methoxyphenol 98%; 4-Bromo-2-methoxyphenol; 4-Bromo-2-methoxyphenol; 4-Bromo-2-Methoxyphenol; 4-溴邻甲氧基苯酚; 4-溴邻甲氧基苯酚; 4-溴-2-甲氧基苯酚

Database IDs

• CAS Number: 7368-78-7
• MDL Number: MFCD00051937
• Beilstein Number: 2045286
• PubChem SID: 24877979; 162067274
• PubChem CID: 262234

CALCULATED PROPERTIES

• Acid pKa: 9.527773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2807214
• LogD (pH = 7.4): 2.2775595
• Log P: 2.280762
• Molar Refractivity: 42.1249 cm^3
• Polarizability: 16.347036 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37°C; 34-37 °C(lit.); 34-37°C
• Boiling Point: 129-132°C/12mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: BrC6H3(OCH3)OH

DETAILS

Sigma Aldrich - 533637

Packaging
25 g in glass bottle