1-chloro-2-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 266947
• Molecular Formular: C7H4ClF3S
• Molecular Mass: 212.6198696
• Monoisotopic Mass: 211.96743347
• SMILES: C(Sc1c(Cl)cccc1)(F)(F)F
• Canonical SMILES: Clc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C7H4ClF3S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChIKey: XDQCDVMXZCAMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-chloro-2-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 1-chloro-2-[(trifluoromethyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD16547529
• PubChem SID: 164322857
• PubChem CID: 15731660

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5460167
• LogD (pH = 7.4): 4.5460167
• Log P: 4.5460167
• Molar Refractivity: 43.8483 cm^3
• Polarizability: 16.540697 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.579

Product Information

• Purity: 95%