1-[(2-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene

• ChemBase ID: 66394
• Molecular Formular: C15H12BrNO2S
• Molecular Mass: 350.23028
• Monoisotopic Mass: 348.97721163
• SMILES: C(c1c(cccc1)Br)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccccc1Br
• InChI: InChI=1S/C15H12BrNO2S/c1-11-7-9-12(10-8-11)20(18,19)15(17-2)13-5-3-4-6-14(13)16/h3-10,15H,1H3
• InChIKey: FDHXCUCSERDBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-bromo-2-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• IUPAC Traditional name: 1-[(2-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-bromo-2-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• Synonyms: a-Tosyl-(2-bromobenzyl) isocyanide; alpha-Tosyl-(2-bromobenzyl) isocyanide; (2-Bromophenyl)(isocyano)methyl 4-methylphenyl sulphone; Alpha-Tosyl-(2-bromobenzyl) isocyanide

Database IDs

• CAS Number: 936548-16-2
• MDL Number: MFCD04114784
• PubChem SID: 162032132
• PubChem CID: 45036843

CALCULATED PROPERTIES

• Acid pKa: 11.947247
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.243819
• LogD (pH = 7.4): 2.2438068
• Log P: 2.243819
• Molar Refractivity: 91.4628 cm^3
• Polarizability: 32.571766 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%