methyl 4-amino-3-bromo-5-fluorobenzoate

• ChemBase ID: 54727
• Molecular Formular: C8H7BrFNO2
• Molecular Mass: 248.0490832
• Monoisotopic Mass: 246.96441869
• SMILES: c1(c(cc(C(=O)OC)cc1F)Br)N
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1)Br)N
• InChI: InChI=1S/C8H7BrFNO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
• InChIKey: RDASOBRMXWNFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-bromo-5-fluorobenzoate
• IUPAC Traditional name: methyl 4-amino-3-bromo-5-fluorobenzoate
• Synonyms: Methyl 4-amino-3-bromo-5-fluorobenzoate; 2-Bromo-6-fluoro-4-(methoxycarbonyl)aniline; Methyl 4-amino-3-bromo-5-fluorobenzoate 95+%

Database IDs

• CAS Number: 1123171-91-4
• MDL Number: MFCD11846084
• PubChem SID: 162059490
• PubChem CID: 45791329

CALCULATED PROPERTIES

• Acid pKa: 14.959038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0592496
• LogD (pH = 7.4): 2.0592513
• Log P: 2.0592513
• Molar Refractivity: 50.6229 cm^3
• Polarizability: 18.67548 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 102 °C; 101-102°C

Safety Information

• Storage Warning: Harmful/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%