methyl 4-amino-3-bromo-5-chlorobenzoate

• ChemBase ID: 91209
• Molecular Formular: C8H7BrClNO2
• Molecular Mass: 264.50368
• Monoisotopic Mass: 262.93486815
• SMILES: O=C(c1cc(c(c(c1)Cl)N)Br)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(c(c1)Br)N
• InChI: InChI=1S/C8H7BrClNO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
• InChIKey: TYJRRVAUVDDHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-bromo-5-chlorobenzoate
• IUPAC Traditional name: methyl 4-amino-3-bromo-5-chlorobenzoate
• Synonyms: Methyl 4-amino-3-bromo-5-chlorobenzoate

Database IDs

• MDL Number: MFCD08436084
• PubChem SID: 162077913
• PubChem CID: 26967136

CALCULATED PROPERTIES

• Acid pKa: 16.49117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5205905
• LogD (pH = 7.4): 2.5205941
• Log P: 2.5205941
• Molar Refractivity: 55.2113 cm^3
• Polarizability: 20.79424 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C