1-bromo-3,5-dichloro-2-methylbenzene

• ChemBase ID: 75793
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: Clc1c(c(cc(c1)Cl)Br)C
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Br)C
• InChI: InChI=1S/C7H5BrCl2/c1-4-6(8)2-5(9)3-7(4)10/h2-3H,1H3
• InChIKey: SZUISTGVALPMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-dichloro-2-methylbenzene
• IUPAC Traditional name: 1-bromo-3,5-dichloro-2-methylbenzene
• Synonyms: 1-Bromo-3,5-dichloro-2-methylbenzene; 2-Bromo-4,6-dichlorotoluene

Database IDs

• CAS Number: 115615-19-5
• MDL Number: MFCD09801039
• PubChem SID: 162040711
• PubChem CID: 10263661

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.463509
• LogD (pH = 7.4): 4.463509
• Log P: 4.463509
• Molar Refractivity: 48.3316 cm^3
• Polarizability: 18.781067 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant