2-(3,5-dibromophenyl)acetic acid

• ChemBase ID: 91127
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: O=C(Cc1cc(cc(c1)Br)Br)O
• Canonical SMILES: OC(=O)Cc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C8H6Br2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: NTQNLWCPZSORSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dibromophenyl)acetic acid
• IUPAC Traditional name: (3,5-dibromophenyl)acetic acid
• Synonyms: 3,5-Dibromophenylacetic acid

Database IDs

• CAS Number: 188347-49-1
• MDL Number: MFCD07787513
• PubChem SID: 162077831
• PubChem CID: 5323841

CALCULATED PROPERTIES

• Acid pKa: 2.429743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20735925
• LogD (pH = 7.4): -0.36551178
• Log P: 3.1484993
• Molar Refractivity: 52.6112 cm^3
• Polarizability: 20.52616 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true