2-(bromomethyl)-4-chloro-1-methylbenzene

• ChemBase ID: 53026
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: c1(c(ccc(c1)Cl)C)CBr
• Canonical SMILES: BrCc1cc(Cl)ccc1C
• InChI: InChI=1S/C8H8BrCl/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
• InChIKey: QBPPJEQXSUCTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-chloro-1-methylbenzene
• IUPAC Traditional name: 2-(bromomethyl)-4-chloro-1-methylbenzene
• Synonyms: 2-(Bromomethyl)-4-chloro-1-methylbenzene

Database IDs

• CAS Number: 869721-21-1
• MDL Number: MFCD12547162
• PubChem SID: 162057789
• PubChem CID: 49757981

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8634493
• LogD (pH = 7.4): 3.8634493
• Log P: 3.8634493
• Molar Refractivity: 48.7544 cm^3
• Polarizability: 18.511986 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%