4-bromo-2,5-dimethylbenzoic acid

• ChemBase ID: 245889
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(cc(c(cc1C)Br)C)C(=O)O
• Canonical SMILES: Cc1cc(C(=O)O)c(cc1Br)C
• InChI: InChI=1S/C9H9BrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: PYZYBJKFYYDWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-bromo-2,5-dimethylbenzoic acid
• Synonyms: 4-bromo-2,5-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD01846558
• PubChem SID: 164301799
• PubChem CID: 2753479

CALCULATED PROPERTIES

• Acid pKa: 3.9239955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8438487
• LogD (pH = 7.4): 0.22539513
• Log P: 3.426424
• Molar Refractivity: 51.0194 cm^3
• Polarizability: 19.062494 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.544

Product Information

• Purity: 95%