1-bromo-4,5-diethoxy-2-nitrobenzene

• ChemBase ID: 232631
• Molecular Formular: C10H12BrNO4
• Molecular Mass: 290.11058
• Monoisotopic Mass: 288.99496987
• SMILES: c1([N+](=O)[O-])cc(c(cc1Br)OCC)OCC
• Canonical SMILES: CCOc1cc([N+](=O)[O-])c(cc1OCC)Br
• InChI: InChI=1S/C10H12BrNO4/c1-3-15-9-5-7(11)8(12(13)14)6-10(9)16-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: RLCUSTMNIBFKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4,5-diethoxy-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4,5-diethoxy-2-nitrobenzene
• Synonyms: 1-bromo-4,5-diethoxy-2-nitrobenzene

Database IDs

• CAS Number: 73775-84-5
• MDL Number: MFCD04618159
• PubChem SID: 164288541
• PubChem CID: 3815811

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.080256
• LogD (pH = 7.4): 3.080256
• Log P: 3.080256
• Molar Refractivity: 63.4291 cm^3
• Polarizability: 23.91648 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.569

Product Information

• Purity: 95%