2-(2,6-dibromophenyl)acetic acid

• ChemBase ID: 288203
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: O=C(O)Cc1c(Br)cccc1Br
• Canonical SMILES: OC(=O)Cc1c(Br)cccc1Br
• InChI: InChI=1S/C8H6Br2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: CMKYVLDNDMKQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dibromophenyl)acetic acid
• IUPAC Traditional name: (2,6-dibromophenyl)acetic acid
• Synonyms: 2-(2,6-Dibromophenyl)acetic acid

Database IDs

• CAS Number: 901310-02-9
• PubChem SID: 180673734
• PubChem CID: 29940514

CALCULATED PROPERTIES

• Acid pKa: 2.3603947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15703058
• LogD (pH = 7.4): -0.36775854
• Log P: 3.1484993
• Molar Refractivity: 52.6112 cm^3
• Polarizability: 20.527473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%