2-[(3-bromophenyl)methoxy]-5-chlorobenzoic acid

• ChemBase ID: 37341
• Molecular Formular: C14H10BrClO3
• Molecular Mass: 341.5844
• Monoisotopic Mass: 339.95018386
• SMILES: c1(cc(c(cc1)OCc1cc(ccc1)Br)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OCc1cccc(c1)Br
• InChI: InChI=1S/C14H10BrClO3/c15-10-3-1-2-9(6-10)8-19-13-5-4-11(16)7-12(13)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: CJRKCPFFZCXEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methoxy]-5-chlorobenzoic acid
• IUPAC Traditional name: 2-[(3-bromophenyl)methoxy]-5-chlorobenzoic acid
• Synonyms: 2-[(3-Bromobenzyl)oxy]-5-chlorobenzoic acid

Database IDs

• MDL Number: MFCD12028134
• PubChem SID: 161000648
• PubChem CID: 25220499

CALCULATED PROPERTIES

• Acid pKa: 3.510725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5890663
• LogD (pH = 7.4): 1.1982731
• Log P: 4.570428
• Molar Refractivity: 76.8176 cm^3
• Polarizability: 29.507923 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