1-isothiocyanato-3-(methylsulfanyl)benzene

• ChemBase ID: 144789
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: CSc1cccc(c1)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)SC
• InChI: InChI=1S/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
• InChIKey: IHKAGFVCXPFGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-3-(methylsulfanyl)benzene
• Synonyms: 3-(Methylthio)phenyl isothiocyanate; 3-(甲硫基)苯基异硫氰酸酯; 3-(甲基硫代)苯基异硫氰酸酯

Database IDs

• CAS Number: 51333-80-3
• EC Number: 000-000-0
• MDL Number: MFCD00041079
• Beilstein Number: 2208144
• PubChem SID: 162239001; 24878004
• PubChem CID: 142841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.623287
• LogD (pH = 7.4): 3.6232882
• Log P: 3.6232882
• Molar Refractivity: 55.8798 cm^3
• Polarizability: 20.93325 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145°C/8mm; 306-307 °C(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.211 g/mL at 25 °C(lit.); 1.220
• Refractive Index: 1.6910; n20/D >1.3930(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38-42
• Safety Statements: 23-26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4NCS

DETAILS

Sigma Aldrich - 533912

Packaging
5 g in glass bottle