1-isothiocyanato-2-(methylsulfanyl)benzene

• ChemBase ID: 146056
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: CSc1ccccc1N=C=S
• Canonical SMILES: S=C=Nc1ccccc1SC
• InChI: InChI=1S/C8H7NS2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
• InChIKey: SIODOISHDGRELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-2-(methylsulfanyl)benzene
• Synonyms: 2-(Methylthio)phenyl isothiocyanate; 2-(甲硫基)苯基异硫氰酸酯; 2-(甲硫基)苯基 异硫氰酸酯

Database IDs

• CAS Number: 51333-75-6
• EC Number: 000-000-0
• MDL Number: MFCD00041061
• Beilstein Number: 3243502
• PubChem SID: 24871066; 162240255
• PubChem CID: 142840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6232874
• LogD (pH = 7.4): 3.6232882
• Log P: 3.6232882
• Molar Refractivity: 55.8798 cm^3
• Polarizability: 20.939625 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150 °C/10 mmHg(lit.); 149-150°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.227; 1.227 g/mL at 25 °C(lit.)
• Refractive Index: 1.6950; n20/D 1.695(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3SC6H4NCS

DETAILS

Sigma Aldrich - 474916

Packaging
2 g in glass bottle
500 mg in glass bottle