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

• ChemBase ID: 294747
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: Cc1cc(Cl)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1C)Cl
• InChI: InChI=1S/C7H5BrClNO2/c1-4-2-6(9)5(8)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: AYBMAXWOTGLSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-methyl-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-methyl-5-nitrobenzene
• Synonyms: 1-Bromo-2-chloro-4-methyl-5-nitrobenzene

Database IDs

• CAS Number: 1126367-34-7
• MDL Number: MFCD08059082
• PubChem SID: 180680278
• PubChem CID: 46738294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7994487
• LogD (pH = 7.4): 3.7994487
• Log P: 3.7994487
• Molar Refractivity: 49.8473 cm^3
• Polarizability: 18.927956 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%