1-bromo-2-chloro-4-methoxy-5-nitrobenzene

• ChemBase ID: 87644
• Molecular Formular: C7H5BrClNO3
• Molecular Mass: 266.4765
• Monoisotopic Mass: 264.91413271
• SMILES: O(c1cc(c(cc1[N+](=O)[O-])Br)Cl)C
• Canonical SMILES: COc1cc(Cl)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H5BrClNO3/c1-13-7-3-5(9)4(8)2-6(7)10(11)12/h2-3H,1H3
• InChIKey: CLOMPIIPEQKLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-methoxy-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-methoxy-5-nitrobenzene
• Synonyms: 1-Bromo-2-chloro-4-methoxy-5-nitrobenzene; 4-Bromo-3-chloro-6-nitroanisole 98%

Database IDs

• MDL Number: MFCD09027196
• PubChem SID: 162074684
• PubChem CID: 25306887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.128356
• LogD (pH = 7.4): 3.128356
• Log P: 3.128356
• Molar Refractivity: 52.2735 cm^3
• Polarizability: 19.777386 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant