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

• ChemBase ID: 91317
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: Brc1c(cc(c(c1)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1C)C
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
• InChIKey: HYYJANCKMGXHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-dimethyl-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-2,4-dimethyl-5-nitrobenzene
• Synonyms: 1-Bromo-2,4-dimethyl-5-nitrobenzene; 5-Bromo-2,4-dimethylnitrobenzene

Database IDs

• CAS Number: 69383-59-1
• MDL Number: MFCD00075824
• PubChem SID: 162078021
• PubChem CID: 12474326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7088253
• LogD (pH = 7.4): 3.7088253
• Log P: 3.7088253
• Molar Refractivity: 51.0879 cm^3
• Polarizability: 18.645489 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive