1-isocyanato-2-(methylsulfanyl)benzene

• ChemBase ID: 74202
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: S(c1c(cccc1)N=C=O)C
• Canonical SMILES: O=C=Nc1ccccc1SC
• InChI: InChI=1S/C8H7NOS/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
• InChIKey: WQXASSKJZYKJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isocyanato-2-(methylsulfanyl)benzene
• Synonyms: 2-(Methylthio)phenyl isocyanate; 2-(methylthio)phenyl isocyanate; 2-Isocyanatothioanisole; 1-Isocyanato-2-(methylsulphanyl)benzene; 2-Isocyanatophenyl methyl sulphide; 2-(Methylthio)phenyl isocyanate 95+%; 2-(甲硫基)苯基异氰酸酯

Database IDs

• CAS Number: 52260-30-7
• MDL Number: MFCD00037076
• PubChem SID: 162039121; 24871577
• PubChem CID: 2736989

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5110185
• LogD (pH = 7.4): 2.5110185
• Log P: 2.5110185
• Molar Refractivity: 47.8889 cm^3
• Polarizability: 17.523598 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126 °C/5 mmHg(lit.); 126°C/5mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.21; 1.21 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3SC6H4NCO

DETAILS

Sigma Aldrich - 478806

Packaging
1 g in glass bottle