(4-isothiocyanatophenyl)(phenyl)methanone

• ChemBase ID: 158629
• Molecular Formular: C14H9NOS
• Molecular Mass: 239.29236
• Monoisotopic Mass: 239.04048491
• SMILES: c1ccc(cc1)C(=O)c1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H9NOS/c16-14(11-4-2-1-3-5-11)12-6-8-13(9-7-12)15-10-17/h1-9H
• InChIKey: FMSYGGOEIOBUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-isothiocyanatophenyl)(phenyl)methanone
• IUPAC Traditional name: 4-isothiocyanobenzophenone
• Synonyms: Benzophenone-4-isothiocyanate

Database IDs

• CAS Number: 26328-59-6
• MDL Number: MFCD00467625
• PubChem SID: 162252765
• PubChem CID: 11436384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4544234
• LogD (pH = 7.4): 4.454424
• Log P: 4.454424
• Molar Refractivity: 73.6964 cm^3
• Polarizability: 27.70904 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: -20°C

Product Information

• Shipped in: dry ice
• Mol. Weight: mol wt 239.29
• Empirical Formula (Hill Notation): C14H9NOS

DETAILS

Sigma Aldrich - B6931

Application
A benzophenone-based photoreactive reagent shown to be useful for synthesizing photoreactive peptides and oligonucleotides.