3-bromo-5-tert-butylbenzoic acid

• ChemBase ID: 52924
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1c(cc(cc1C(C)(C)C)C(=O)O)Br
• Canonical SMILES: Brc1cc(cc(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H13BrO2/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6H,1-3H3,(H,13,14)
• InChIKey: JWIWYJFPAQCUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-tert-butylbenzoic acid
• IUPAC Traditional name: 3-bromo-5-tert-butylbenzoic acid
• Synonyms: 3-Bromo-5-tert-butylbenzoic acid

Database IDs

• CAS Number: 794465-45-5
• MDL Number: MFCD07357307
• PubChem SID: 162057687
• PubChem CID: 21088299

CALCULATED PROPERTIES

• Acid pKa: 3.921399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3595614
• LogD (pH = 7.4): 0.7422334
• Log P: 3.9446375
• Molar Refractivity: 59.6029 cm^3
• Polarizability: 22.751549 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%