4-bromo-2-ethylbenzene-1-sulfonyl chloride

• ChemBase ID: 10345
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: c1cc(cc(c1S(=O)(=O)Cl)CC)Br
• Canonical SMILES: CCc1cc(Br)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO2S/c1-2-6-5-7(9)3-4-8(6)13(10,11)12/h3-5H,2H2,1H3
• InChIKey: UOIVESXBURLTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2-ethylbenzenesulfonyl chloride
• Synonyms: 4-Bromo-2-ethylbenzenesulfonyl chloride; 4-Bromo-2-ethylbenzenesulphonyl chloride; 4-bromo-2-ethylbenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 175278-24-7
• MDL Number: MFCD00204178
• PubChem SID: 160973652
• PubChem CID: 2737536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6462915
• LogD (pH = 7.4): 3.6462915
• Log P: 3.6462915
• Molar Refractivity: 57.5172 cm^3
• Polarizability: 22.935564 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/0.3mm

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%