4-bromo-3-methoxyphenol

• ChemBase ID: 87484
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: Oc1cc(c(cc1)Br)OC
• Canonical SMILES: COc1cc(O)ccc1Br
• InChI: InChI=1S/C7H7BrO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,1H3
• InChIKey: UYDZUCNMZXCLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxyphenol
• IUPAC Traditional name: 4-bromo-3-methoxyphenol
• Synonyms: 2-Bromo-5-hydroxyanisole; 4-Bromo-3-methoxyphenol; 4-Bromo-3-methoxyphenol; 4-溴-3-甲氧苯酚

Database IDs

• CAS Number: 102127-34-4
• MDL Number: MFCD00029748
• PubChem SID: 162074527
• PubChem CID: 347955

CALCULATED PROPERTIES

• Acid pKa: 9.049269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2806401
• LogD (pH = 7.4): 2.2711911
• Log P: 2.280762
• Molar Refractivity: 42.1249 cm^3
• Polarizability: 16.352413 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C; 77-81°C; 77-82 °C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7BrO2

DETAILS

Sigma Aldrich - 729779

Packaging
1 g in glass bottle