1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene

• ChemBase ID: 66399
• Molecular Formular: C15H12FNO2S
• Molecular Mass: 289.3246832
• Monoisotopic Mass: 289.05727785
• SMILES: C(c1ccc(cc1)F)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)F
• InChI: InChI=1S/C15H12FNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
• InChIKey: UXCQPEDHCCJBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-fluoro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• IUPAC Traditional name: 1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-fluoro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• Synonyms: a-Tosyl-(4-fluorobenzyl) isocyanide; alpha-Tosyl-(4-chlorobenzyl) isocyanide; (4-Fluorophenyl)(isocyano)methyl 4-methylphenyl sulphone; Alpha-Tosyl-(4-fluorobenzyl) isocyanide; alpha-(p-Toluenesulfonyl)-4-fluorobenzylisonitrile; α-(对甲苯磺酰基)-4-氟苄基异腈

Database IDs

• CAS Number: 165806-95-1
• MDL Number: MFCD03787932
• PubChem SID: 162032137
• PubChem CID: 10827289

CALCULATED PROPERTIES

• Acid pKa: 12.672885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6177684
• LogD (pH = 7.4): 1.6177661
• Log P: 1.6177684
• Molar Refractivity: 84.0564 cm^3
• Polarizability: 29.488539 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 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: 95+%; 97%