{3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl}methanol

• ChemBase ID: 44764
• Molecular Formular: C16H17BrO2
• Molecular Mass: 321.20898
• Monoisotopic Mass: 320.04119178
• SMILES: c1(c(OCc2cc(cc(c2)C)C)ccc(c1)CO)Br
• Canonical SMILES: OCc1ccc(c(c1)Br)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H17BrO2/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-18)8-15(16)17/h3-8,18H,9-10H2,1-2H3
• InChIKey: WNNCOLMJGGPEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl}methanol
• IUPAC Traditional name: {3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl}methanol
• Synonyms: {3-Bromo-4-[(3,5-dimethylbenzyl)oxy]-phenyl}methanol; {3-bromo-4-[(3,5-dimethylbenzyl)oxy]phenyl}methanol

Database IDs

• CAS Number: 1135283-86-1
• MDL Number: MFCD11841061
• PubChem SID: 162049527
• PubChem CID: 36995615

CALCULATED PROPERTIES

• Acid pKa: 14.931391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.568293
• LogD (pH = 7.4): 4.568293
• Log P: 4.568293
• Molar Refractivity: 81.6549 cm^3
• Polarizability: 31.128656 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%