methyl 3-bromo-4-hydroxy-5-nitrobenzoate

• ChemBase ID: 43544
• Molecular Formular: C8H6BrNO5
• Molecular Mass: 276.04094
• Monoisotopic Mass: 274.9429343
• SMILES: c1c(cc(c(c1Br)O)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H6BrNO5/c1-15-8(12)4-2-5(9)7(11)6(3-4)10(13)14/h2-3,11H,1H3
• InChIKey: QVNQBMGIVJNPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-hydroxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-bromo-4-hydroxy-5-nitrobenzoate
• Synonyms: 2-Bromo-4-(methoxycarbonyl)-6-nitrophenol; 3-Bromo-2-hydroxy-5-(methoxycarbonyl)nitrobenzene; Methyl 3-bromo-4-hydroxy-5-nitrobenzoate; Methyl 3-bromo-4-hydroxy-5-nitrobenzenecarboxylate

Database IDs

• CAS Number: 40258-72-8
• MDL Number: MFCD08689690
• PubChem SID: 162048307
• PubChem CID: 14985559

CALCULATED PROPERTIES

• Acid pKa: 4.2346454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1816682
• LogD (pH = 7.4): 0.4918058
• Log P: 2.3818944
• Molar Refractivity: 55.0117 cm^3
• Polarizability: 20.464937 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

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

Product Information

• Purity: >95%