(5-bromo-2-methoxyphenyl)methanol

• ChemBase ID: 92340
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: OCc1c(ccc(c1)Br)OC
• Canonical SMILES: OCc1cc(Br)ccc1OC
• InChI: InChI=1S/C8H9BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5H2,1H3
• InChIKey: HAOOGRLZVQWDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-methoxyphenyl)methanol
• IUPAC Traditional name: (5-bromo-2-methoxyphenyl)methanol
• Synonyms: 5-Bromo-2-methoxybenzyl alcohol; 4-Bromo-2-(hydroxymethyl)anisole; 5-Bromo-2-methoxybenzyl alcohol 98%; 5-Bromo-2-methoxybenzyl alcohol; 5-BroMo-2-Methoxybenzylalcohol; 5-溴-2-甲氧基苯甲醇

Database IDs

• CAS Number: 80866-82-6
• EC Number: 279-586-7
• MDL Number: MFCD00004630
• PubChem SID: 162079038; 24851391
• PubChem CID: 612298

CALCULATED PROPERTIES

• Acid pKa: 14.610225
• 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: 18.1579 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.); 68-71°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H3(OCH3)CH2OH

DETAILS

Sigma Aldrich - 189693

Packaging
1 g in glass bottle