1-isothiocyanato-4-(methylsulfanyl)benzene

• ChemBase ID: 140172
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: CSc1ccc(cc1)N=C=S
• Canonical SMILES: CSc1ccc(cc1)N=C=S
• InChI: InChI=1S/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
• InChIKey: CEBAJHCAFXYWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-4-(methylsulfanyl)benzene
• Synonyms: 4-(Methylthio)phenyl isothiocyanate; 4-(甲硫基)苯基异硫氰酸酯; 4-甲基硫代苯基异硫氰酸酯

Database IDs

• CAS Number: 15863-41-9
• EC Number: 000-000-0
• MDL Number: MFCD00041368
• Beilstein Number: 2082547
• PubChem SID: 162234416; 24870522
• PubChem CID: 519185

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6232867
• LogD (pH = 7.4): 3.6232882
• Log P: 3.6232882
• Molar Refractivity: 55.8798 cm^3
• Polarizability: 20.932167 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C; 54-58 °C(lit.)
• Boiling Point: 127-128 °C/1 mmHg(lit.); 127-128°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• 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: 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 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3SC6H4NCS

DETAILS

Sigma Aldrich - 468509

Packaging
1 g in glass bottle