3-bromo-5-methoxy-4-propoxybenzoic acid

• ChemBase ID: 37247
• Molecular Formular: C11H13BrO4
• Molecular Mass: 289.12252
• Monoisotopic Mass: 287.9997209
• SMILES: c1(c(cc(cc1Br)C(=O)O)OC)OCCC
• Canonical SMILES: CCCOc1c(Br)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H13BrO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: YKKBTLMNNJBDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-propoxybenzoic acid
• IUPAC Traditional name: 3-bromo-5-methoxy-4-propoxybenzoic acid
• Synonyms: 3-Bromo-5-methoxy-4-propoxybenzoic acid; 3-Bromo-5-methoxy-4-propoxy-benzoic acid

Database IDs

• MDL Number: MFCD03973126
• PubChem SID: 161000554
• PubChem CID: 2414285

CALCULATED PROPERTIES

• Acid pKa: 4.004798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4586935
• LogD (pH = 7.4): -0.19274223
• Log P: 2.9635692
• Molar Refractivity: 63.136 cm^3
• Polarizability: 24.335073 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.374

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%