5-bromo-2-(carboxymethyl)benzoic acid

• ChemBase ID: 802792
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: c1(C(=O)O)c(ccc(c1)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C9H7BrO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
• InChIKey: VFYONOBJKYTLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(carboxymethyl)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(carboxymethyl)benzoic acid
• Synonyms: 5-BROMO-2-(CARBOXYMETHYL)BENZOIC ACID

Database IDs

• CAS Number: 19725-82-7

CALCULATED PROPERTIES

• Acid pKa: 2.6968434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3725777
• LogD (pH = 7.4): -4.7284555
• Log P: 2.0373297
• Molar Refractivity: 52.2446 cm^3
• Polarizability: 19.942753 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%