4-bromo-2,6-dimethylbenzoic acid

• ChemBase ID: 70152
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1c(cc(cc1C)Br)C)O
• Canonical SMILES: OC(=O)c1c(C)cc(cc1C)Br
• InChI: InChI=1S/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: DJZAABLAECNINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethylbenzoic acid
• IUPAC Traditional name: 4-bromo-2,6-dimethylbenzoic acid
• Synonyms: 4-Bromo-2,6-dimethylbenzoic acid

Database IDs

• CAS Number: 74346-19-3
• MDL Number: MFCD09965997
• PubChem SID: 162035877
• PubChem CID: 11959006

CALCULATED PROPERTIES

• Acid pKa: 3.8084998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7324376
• LogD (pH = 7.4): 0.16796562
• Log P: 3.426424
• Molar Refractivity: 51.0194 cm^3
• Polarizability: 19.062613 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.244

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%