1-[(4-bromophenyl)sulfanyl]ethan-1-one

• ChemBase ID: 141913
• Molecular Formular: C8H7BrOS
• Molecular Mass: 231.10958
• Monoisotopic Mass: 229.94009784
• SMILES: CC(=O)Sc1ccc(cc1)Br
• Canonical SMILES: CC(=O)Sc1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
• InChIKey: ZILDXZXTWVSRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(4-bromophenyl)sulfanyl]ethanone
• Synonyms: 4-Bromophenylthioacetate; 4-溴苯基硫代乙酸酯

Database IDs

• CAS Number: 28122-76-1
• MDL Number: MFCD00223102
• PubChem SID: 162236146; 24882640
• PubChem CID: 34163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.823814
• LogD (pH = 7.4): 2.823814
• Log P: 2.823814
• Molar Refractivity: 51.2565 cm^3
• Polarizability: 19.940407 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °C(lit.)
• Boiling Point: 96 °C/1 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• RTECS: AJ5900000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H4SC(O)CH3

DETAILS

Sigma Aldrich - 634654

Packaging
1, 5 g in glass bottle