1-[(4-chlorophenyl)sulfanyl]-4-nitrobenzene

• ChemBase ID: 295619
• Molecular Formular: C12H8ClNO2S
• Molecular Mass: 265.71542
• Monoisotopic Mass: 264.99642718
• SMILES: c1cc(ccc1[N+](=O)[O-])Sc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
• InChIKey: CPUBRDUBQIVBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)sulfanyl]-4-nitrobenzene
• IUPAC Traditional name: 1-[(4-chlorophenyl)sulfanyl]-4-nitrobenzene
• Synonyms: 4-(4-Chlorophenylthio)nitrobenzene; 4-Chloro-4'-nitrodiphenyl sulfide; 4-氯-4-硝基联苯硫醚

Database IDs

• CAS Number: 21969-11-9
• MDL Number: MFCD00043613
• PubChem SID: 180681150
• PubChem CID: 140869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.706024
• LogD (pH = 7.4): 4.706024
• Log P: 4.706024
• Molar Refractivity: 69.8674 cm^3
• Polarizability: 26.690083 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-84°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%