2-bromo-4-ethylphenol

• ChemBase ID: 21817
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(c(ccc(c1)CC)O)Br
• Canonical SMILES: CCc1ccc(c(c1)Br)O
• InChI: InChI=1S/C8H9BrO/c1-2-6-3-4-8(10)7(9)5-6/h3-5,10H,2H2,1H3
• InChIKey: XAVFMOSJCDSLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-ethylphenol
• IUPAC Traditional name: 2-bromo-4-ethylphenol
• Synonyms: 2-Bromo-4-ethylphenol

Database IDs

• CAS Number: 64080-15-5
• MDL Number: MFCD01593653
• PubChem SID: 160985124
• PubChem CID: 16641252

CALCULATED PROPERTIES

• Acid pKa: 8.470984
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.395962
• LogD (pH = 7.4): 3.361258
• Log P: 3.396423
• Molar Refractivity: 45.3039 cm^3
• Polarizability: 17.333855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false