(isothiocyanatodiphenylmethyl)benzene

• ChemBase ID: 52565
• Molecular Formular: C20H15NS
• Molecular Mass: 301.4048
• Monoisotopic Mass: 301.09252049
• SMILES: C(c1ccccc1)(c1ccccc1)(c1ccccc1)N=C=S
• Canonical SMILES: S=C=NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H15NS/c22-16-21-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H
• InChIKey: ZPZHAUXTGFNYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isothiocyanatodiphenylmethyl)benzene
• IUPAC Traditional name: triphenylmethylisothiocyanate
• Synonyms: Trityl isothiocyanate; Trityl isothiocyanate; Triphenylmethyl isothiocyanate; Trityl isothiocyanate; 异硫氰酸三苯基甲酯; 异硫氰酸三苯基甲基酯

Database IDs

• CAS Number: 1726-94-9
• EC Number: 000-000-0
• MDL Number: MFCD00014443
• Beilstein Number: 2127092
• PubChem SID: 162057328; 24881361
• PubChem CID: 137175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2266054
• LogD (pH = 7.4): 6.2266054
• Log P: 6.2266054
• Molar Refractivity: 96.3793 cm^3
• Polarizability: 37.206043 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 136-140 °C(lit.); 138-140°C

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/37/38-42
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Linear Formula: (C6H5)3CNCS

DETAILS

Sigma Aldrich - 591904

Packaging
1, 10 g in glass bottle