1-bromo-2-methyl-4-(methylsulfanyl)benzene

• ChemBase ID: 75789
• Molecular Formular: C8H9BrS
• Molecular Mass: 217.12606
• Monoisotopic Mass: 215.96083329
• SMILES: Brc1ccc(cc1C)SC
• Canonical SMILES: CSc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H9BrS/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
• InChIKey: HAHBIJBMSCJNII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methyl-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-bromo-2-methyl-4-(methylsulfanyl)benzene
• Synonyms: (4-Bromo-3-methylphenyl)(methyl)sulphane; 4-Bromo-3-methylthioanisole

Database IDs

• CAS Number: 90532-02-8
• MDL Number: MFCD09801036
• PubChem SID: 162040707
• PubChem CID: 26370189

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.883637
• LogD (pH = 7.4): 3.883637
• Log P: 3.883637
• Molar Refractivity: 51.4809 cm^3
• Polarizability: 19.702152 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant