methyl 5-bromo-2-hydroxy-3-nitrobenzoate

• ChemBase ID: 50716
• Molecular Formular: C8H6BrNO5
• Molecular Mass: 276.04094
• Monoisotopic Mass: 274.9429343
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)Br)O
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3
• InChIKey: YGVJGAVKLPOPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-hydroxy-3-nitrobenzoate
• IUPAC Traditional name: methyl 5-bromo-2-hydroxy-3-nitrobenzoate
• Synonyms: Methyl 5-bromo-2-hydroxy-3-nitrobenzenecarboxylate; 5-Bromo-2-hydroxy-3-nitrobenzoic acid methyl ester; Methyl 5-bromo-2-hydroxy-3-nitrobenzoate

Database IDs

• CAS Number: 91983-31-2
• MDL Number: MFCD00458681
• PubChem SID: 162055479
• PubChem CID: 970238

CALCULATED PROPERTIES

• Acid pKa: 6.3668656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9772918
• LogD (pH = 7.4): 2.0145748
• Log P: 3.0318942
• Molar Refractivity: 55.0117 cm^3
• Polarizability: 20.460608 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 164-165°C
• Hydrophobicity(logP): 3.262

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%