4-chloro-2-nitro-1-(phenylsulfanyl)benzene

• ChemBase ID: 78800
• Molecular Formular: C12H8ClNO2S
• Molecular Mass: 265.71542
• Monoisotopic Mass: 264.99642718
• SMILES: [N+](=O)(c1c(ccc(c1)Cl)Sc1ccccc1)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1
• InChI: InChI=1S/C12H8ClNO2S/c13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H
• InChIKey: GSQPMKQJTMHIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitro-1-(phenylsulfanyl)benzene
• IUPAC Traditional name: 4-chloro-2-nitro-1-(phenylsulfanyl)benzene
• Synonyms: 4-chloro-2-nitro-1-(phenylthio)benzene; 4-Chloro-2-nitrodiphenyl sulfide; 4-氯-2-硝基二苯硫醚

Database IDs

• CAS Number: 4548-56-5
• MDL Number: MFCD00052249
• PubChem SID: 162043563
• PubChem CID: 376977

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: 26.702753 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°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: 98%