2-bromo-5-(dimethylamino)benzoic acid hydrochloride

• ChemBase ID: 290306
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: O=C(O)c1cc(N(C)C)ccc1Br.Cl
• Canonical SMILES: CN(c1ccc(c(c1)C(=O)O)Br)C.Cl
• InChI: InChI=1S/C9H10BrNO2.ClH/c1-11(2)6-3-4-8(10)7(5-6)9(12)13;/h3-5H,1-2H3,(H,12,13);1H
• InChIKey: IMMCFMLZTZKEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(dimethylamino)benzoic acid hydrochloride
• IUPAC Traditional name: 2-bromo-5-(dimethylamino)benzoic acid hydrochloride
• Synonyms: 2-Bromo-5-(dimethylamino)benzoic acid hydrochloride

Database IDs

• CAS Number: 1280786-55-1
• PubChem SID: 180675837
• PubChem CID: 53216700

CALCULATED PROPERTIES

• Acid pKa: 3.1615422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9264043
• LogD (pH = 7.4): -0.68578476
• Log P: 1.9570819
• Molar Refractivity: 55.3656 cm^3
• Polarizability: 20.376596 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%