(5-bromo-3-iodo-2-methoxyphenyl)methanol

• ChemBase ID: 61737
• Molecular Formular: C8H8BrIO2
• Molecular Mass: 342.95639
• Monoisotopic Mass: 341.8752395
• SMILES: c1(c(c(cc(c1)Br)I)OC)CO
• Canonical SMILES: OCc1cc(Br)cc(c1OC)I
• InChI: InChI=1S/C8H8BrIO2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-3,11H,4H2,1H3
• InChIKey: PLRYQNRWSOKNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-3-iodo-2-methoxyphenyl)methanol
• IUPAC Traditional name: (5-bromo-3-iodo-2-methoxyphenyl)methanol
• Synonyms: (5-Bromo-3-iodo-2-methoxyphenyl)methanol

Database IDs

• MDL Number: MFCD20444430
• PubChem SID: 162027478
• PubChem CID: 56773885

CALCULATED PROPERTIES

• Acid pKa: 14.521846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7459219
• LogD (pH = 7.4): 2.7459219
• Log P: 2.7459219
• Molar Refractivity: 60.3224 cm^3
• Polarizability: 23.636177 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 74 °C; 71-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%