1-{[(4-bromophenyl)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 145602
• Molecular Formular: C9H9BrOS
• Molecular Mass: 245.13616
• Monoisotopic Mass: 243.95574791
• SMILES: CC(=O)SCc1ccc(cc1)Br
• Canonical SMILES: CC(=O)SCc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrOS/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
• InChIKey: KRTXWFPVIBMGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-bromophenyl)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[(4-bromophenyl)methyl]sulfanyl}ethanone
• Synonyms: 4-Bromo-α-toluene thioacetate; 4-溴-α-甲苯硫代乙酸

Database IDs

• CAS Number: 351003-15-1
• MDL Number: MFCD03427098
• PubChem SID: 162239807; 24879017
• PubChem CID: 5107661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0666256
• LogD (pH = 7.4): 3.0666256
• Log P: 3.0666256
• Molar Refractivity: 55.9931 cm^3
• Polarizability: 21.793192 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108 °C/0.01 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 1.476 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.593(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: BrC6H4CH2SCOCH3

DETAILS

Sigma Aldrich - 548162

Packaging
1, 5 g in glass bottle