1-bromo-4-(bromomethyl)-2-chlorobenzene

• ChemBase ID: 61421
• Molecular Formular: C7H5Br2Cl
• Molecular Mass: 284.3756
• Monoisotopic Mass: 281.84465184
• SMILES: c1(c(cc(cc1)CBr)Cl)Br
• Canonical SMILES: BrCc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H5Br2Cl/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: XCJXYTFYKPVYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(bromomethyl)-2-chlorobenzene
• IUPAC Traditional name: 1-bromo-4-(bromomethyl)-2-chlorobenzene
• Synonyms: 1-Bromo-4-(bromomethyl)-2-chlorobenzene

Database IDs

• CAS Number: 68120-44-5
• MDL Number: MFCD08059101
• PubChem SID: 162027162
• PubChem CID: 12947392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1187806
• LogD (pH = 7.4): 4.1187806
• Log P: 4.1187806
• Molar Refractivity: 51.336 cm^3
• Polarizability: 19.88175 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/0.4mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%