1-{[(2-chlorophenyl)methyl]sulfanyl}-4-nitrobenzene

• ChemBase ID: 42190
• Molecular Formular: C13H10ClNO2S
• Molecular Mass: 279.742
• Monoisotopic Mass: 279.01207725
• SMILES: c1c(ccc(c1)SCc1c(cccc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccccc1CSc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10ClNO2S/c14-13-4-2-1-3-10(13)9-18-12-7-5-11(6-8-12)15(16)17/h1-8H,9H2
• InChIKey: HMJLAFGWFMNEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-chlorophenyl)methyl]sulfanyl}-4-nitrobenzene
• IUPAC Traditional name: 1-{[(2-chlorophenyl)methyl]sulfanyl}-4-nitrobenzene
• Synonyms: 1-Chloro-2-{[(4-nitrophenyl)sulfanyl]-methyl}benzene; 1-chloro-2-{[(4-nitrophenyl)sulfanyl]methyl}benzene

Database IDs

• CAS Number: 866132-59-4
• MDL Number: MFCD03341001
• PubChem SID: 162046953
• PubChem CID: 1485575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.766187
• LogD (pH = 7.4): 4.766187
• Log P: 4.766187
• Molar Refractivity: 75.6082 cm^3
• Polarizability: 28.537676 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120 °C; 119-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%