3-bromo-4-(propan-2-yloxy)benzoic acid

• ChemBase ID: 21763
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(c1cc(c(OC(C)C)cc1)Br)O
• Canonical SMILES: CC(Oc1ccc(cc1Br)C(=O)O)C
• InChI: InChI=1S/C10H11BrO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
• InChIKey: NRSJYUSYBNFGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-bromo-4-isopropoxybenzoic acid
• Synonyms: 3-Bromo-4-isopropoxybenzoic acid

Database IDs

• MDL Number: MFCD07187811
• PubChem SID: 160985070
• PubChem CID: 16641239

CALCULATED PROPERTIES

• Acid pKa: 4.2258544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7210453
• LogD (pH = 7.4): -4.0605685E-4
• Log P: 3.0152931
• Molar Refractivity: 56.5676 cm^3
• Polarizability: 21.769289 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false