4-bromo-2-ethylphenol

• ChemBase ID: 162880
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(ccc(cc1CC)Br)O
• Canonical SMILES: CCc1cc(Br)ccc1O
• InChI: InChI=1S/C8H9BrO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3
• InChIKey: MAAADQMBQYSOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18980-21-7
• PubChem SID: 162257015
• PubChem CID: 87877

CALCULATED PROPERTIES

• Acid pKa: 9.393771
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.396368
• LogD (pH = 7.4): 3.3920646
• Log P: 3.396423
• Molar Refractivity: 45.3039 cm^3
• Polarizability: 17.328043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Low Melting Solid
• Melting Point: 37-39°C
• Boiling Point: 70-90°C 1mmHg.

Safety Information

• Storage Condition: -20°C Freezer