[(3-chloropropyl)sulfanyl]benzene

• ChemBase ID: 295688
• Molecular Formular: C9H11ClS
• Molecular Mass: 186.70164
• Monoisotopic Mass: 186.02699903
• SMILES: c1ccc(cc1)SCCCCl
• Canonical SMILES: ClCCCSc1ccccc1
• InChI: InChI=1S/C9H11ClS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: SBRLITLVSMPPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloropropyl)sulfanyl]benzene
• IUPAC Traditional name: [(3-chloropropyl)sulfanyl]benzene
• Synonyms: 3-(Phenylthio)propyl chloride; 3-Chloropropyl phenyl sulfide; 3-氯丙基苯基硫醚

Database IDs

• CAS Number: 4911-65-3
• MDL Number: MFCD00040122
• PubChem SID: 180681219
• PubChem CID: 269606

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2221346
• LogD (pH = 7.4): 3.2221346
• Log P: 3.2221346
• Molar Refractivity: 53.0748 cm^3
• Polarizability: 20.710968 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%