2-bromo-1,3-dichloro-4-methylbenzene

• ChemBase ID: 77725
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: Clc1c(ccc(c1Br)Cl)C
• Canonical SMILES: Cc1ccc(c(c1Cl)Br)Cl
• InChI: InChI=1S/C7H5BrCl2/c1-4-2-3-5(9)6(8)7(4)10/h2-3H,1H3
• InChIKey: DBWPADILUQENLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00079712
• PubChem SID: 162042594
• PubChem CID: 2735557

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: 18.808393 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C
• Boiling Point: 148°C/18mm

Safety Information

• Storage Warning: Irritant