3-bromo-4-propoxybenzoic acid

• ChemBase ID: 21754
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(c1cc(c(cc1)OCCC)Br)O
• Canonical SMILES: CCCOc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C10H11BrO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: HNYCNUXTGAESOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-propoxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-propoxybenzoic acid
• Synonyms: 3-Bromo-4-propoxybenzoic acid

Database IDs

• CAS Number: 849509-45-1
• MDL Number: MFCD07185160
• PubChem SID: 160985061
• PubChem CID: 8707153

CALCULATED PROPERTIES

• Acid pKa: 4.229186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8301371
• LogD (pH = 7.4): 0.10785351
• Log P: 3.1212404
• Molar Refractivity: 56.6728 cm^3
• Polarizability: 21.769419 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%