4-bromo-2,3-difluorobenzoic acid

• ChemBase ID: 100560
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: O=C(c1c(c(c(cc1)Br)F)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)Br
• InChI: InChI=1S/C7H3BrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: IRUDFVTZXQTEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-difluorobenzoic acid
• IUPAC Traditional name: 4-bromo-2,3-difluorobenzoic acid
• Synonyms: 4-Bromo-2,3-difluorobenzoic acid 98%; 4-BROMO-2,3-DIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 194804-91-6
• MDL Number: MFCD07368121
• PubChem SID: 162087741
• PubChem CID: 19358360

CALCULATED PROPERTIES

• Acid pKa: 2.9568367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18323591
• LogD (pH = 7.4): -0.79451126
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.450718 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-196°C

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 98%