2-amino-4-bromo-5-chlorobenzoic acid

• ChemBase ID: 68581
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: C(=O)(c1c(cc(c(c1)Cl)Br)N)O
• Canonical SMILES: OC(=O)c1cc(Cl)c(cc1N)Br
• InChI: InChI=1S/C7H5BrClNO2/c8-4-2-6(10)3(7(11)12)1-5(4)9/h1-2H,10H2,(H,11,12)
• InChIKey: QLUCPCIKLHKGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-5-chlorobenzoic acid
• IUPAC Traditional name: 2-amino-4-bromo-5-chlorobenzoic acid
• Synonyms: 2-Amino-4-bromo-5-chlorobenzoic acid; 2-Amino-4-bromo-5-chloro-benzoic Acid; 4-Bromo-5-chloroanthranilic Acid

Database IDs

• CAS Number: 150812-32-1
• MDL Number: MFCD10000554
• PubChem SID: 162034312
• PubChem CID: 15311388

CALCULATED PROPERTIES

• Acid pKa: 4.4949927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.766644
• LogD (pH = 7.4): 8.4117416E-4
• Log P: 2.8247
• Molar Refractivity: 50.4422 cm^3
• Polarizability: 18.779676 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: 219-222°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%