1-bromo-4-(tert-butylsulfanyl)benzene

• ChemBase ID: 41494
• Molecular Formular: C10H13BrS
• Molecular Mass: 245.17922
• Monoisotopic Mass: 243.99213342
• SMILES: S(C(C)(C)C)c1ccc(Br)cc1
• Canonical SMILES: CC(Sc1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H13BrS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
• InChIKey: WHWRWEGAKBALHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(tert-butylsulfanyl)benzene
• IUPAC Traditional name: 1-bromo-4-(tert-butylsulfanyl)benzene
• Synonyms: 1-Bromo-4-(tert-butylsulfanyl)benzene

Database IDs

• CAS Number: 25752-90-3
• MDL Number: MFCD04973729
• PubChem SID: 162046257
• PubChem CID: 2763985

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.112841
• LogD (pH = 7.4): 4.112841
• Log P: 4.112841
• Molar Refractivity: 60.3929 cm^3
• Polarizability: 23.43013 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%