(4-bromo-2-methoxyphenyl)methanol

• ChemBase ID: 142904
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: COc1cc(ccc1CO)Br
• Canonical SMILES: COc1cc(Br)ccc1CO
• InChI: InChI=1S/C8H9BrO2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4,10H,5H2,1H3
• InChIKey: HBEIHPSICGGZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-methoxyphenyl)methanol
• IUPAC Traditional name: (4-bromo-2-methoxyphenyl)methanol
• Synonyms: 4-Bromo-2-methoxybenzyl alcohol; (4-Bromo-2-methoxyphenyl)methanol; 4-Bromo-2-methoxybenzyl alcohol; 4-溴-2-甲氧基苯甲醇

Database IDs

• CAS Number: 17102-63-5
• MDL Number: MFCD07369762
• PubChem SID: 162237130; 24883934
• PubChem CID: 15128243

CALCULATED PROPERTIES

• Acid pKa: 14.661351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8169774
• LogD (pH = 7.4): 1.8169774
• Log P: 1.8169774
• Molar Refractivity: 46.9599 cm^3
• Polarizability: 18.15818 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.); 66-70°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H3(OCH3)CH2OH

DETAILS

Sigma Aldrich - 653187

Packaging
1, 10 g in glass bottle