2-bromo-5-nitrobenzaldehyde

• ChemBase ID: 43594
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: c1cc(c(cc1[N+](=O)[O-])C=O)Br
• Canonical SMILES: O=Cc1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
• InChIKey: LJASZNNBVOTAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-bromo-5-nitrobenzaldehyde
• Synonyms: 2-bromo-5-nitrobenzenecarbaldehyde; 2-Bromo-5-nitrobenzaldehyde; 4-Bromo-3-formylnitrobenzene

Database IDs

• CAS Number: 84459-32-5
• MDL Number: MFCD00462865
• PubChem SID: 162048357
• PubChem CID: 11138942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.394485
• LogD (pH = 7.4): 2.394485
• Log P: 2.394485
• Molar Refractivity: 46.5853 cm^3
• Polarizability: 17.168121 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107°C

Safety Information

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

Product Information

• Purity: >95%; 95+%