2-[4-(1-bromo-2-methylpropyl)phenyl]propanoic acid

• ChemBase ID: 162978
• Molecular Formular: C13H17BrO2
• Molecular Mass: 285.17688
• Monoisotopic Mass: 284.04119178
• SMILES: c1cc(ccc1C(C(C)C)Br)C(C)C(=O)O
• Canonical SMILES: CC(C(c1ccc(cc1)C(C(=O)O)C)Br)C
• InChI: InChI=1S/C13H17BrO2/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12H,1-3H3,(H,15,16)
• InChIKey: JMYFDQVXABRDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-bromo-2-methylpropyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-[4-(1-bromo-2-methylpropyl)phenyl]propanoic acid
• Synonyms: 2-[4-(1-Bromo-2-methyl-propyl)-phenyl]-propionic Acid; 2-[p-(1-Bromo-2-methylpropyl)phenyl]propionic Acid

Database IDs

• CAS Number: 75625-98-8
• PubChem SID: 162257113
• PubChem CID: 12617409

CALCULATED PROPERTIES

• Acid pKa: 3.9692743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6917856
• LogD (pH = 7.4): 1.0543605
• Log P: 4.2307878
• Molar Refractivity: 68.2049 cm^3
• Polarizability: 26.39569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid