1-bromo-2-chloro-3-methylbenzene

• ChemBase ID: 75543
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: Clc1c(cccc1Br)C
• Canonical SMILES: Clc1c(C)cccc1Br
• InChI: InChI=1S/C7H6BrCl/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3
• InChIKey: ZAUOWBCSUDVVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-3-methylbenzene
• IUPAC Traditional name: 1-bromo-2-chloro-3-methylbenzene
• Synonyms: 1-Bromo-2-chloro-3-methylbenzene; 2-Chloro-3-methylbromobenzene; 3-Bromo-2-chlorotoluene 98%; 1-Bromo-2-chloro-3-methylbenzene

Database IDs

• CAS Number: 97329-43-6; 97326-43-6
• MDL Number: MFCD07782165
• PubChem SID: 162040461
• PubChem CID: 13348134

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8594644
• LogD (pH = 7.4): 3.8594644
• Log P: 3.8594644
• Molar Refractivity: 43.5268 cm^3
• Polarizability: 16.812637 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%