1-isocyanato-3-(methylsulfanyl)benzene

• ChemBase ID: 74203
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: S(c1cccc(c1)N=C=O)C
• Canonical SMILES: O=C=Nc1cccc(c1)SC
• InChI: InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
• InChIKey: BKJABLMNBSVKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isocyanato-3-(methylsulfanyl)benzene
• Synonyms: 3-(Methylthio)phenyl isocyanate; 3-(Methylthio)phenyl isocyanate; 3-(甲硫基)苯基异氰酸酯; 3-(甲基硫代)苯基异氰酸酯

Database IDs

• CAS Number: 28479-19-8
• EC Number: 000-000-0
• MDL Number: MFCD00013863
• Beilstein Number: 387507
• PubChem SID: 162039122; 24871578
• PubChem CID: 141418

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: 17.517225 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130°C/5mm; 129-130°C/5mm; 130 °C/5 mmHg(lit.)
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F
• Density: 1.199; 1.199 g/mL at 25 °C(lit.)
• Refractive Index: 1.6030; n20/D 1.603(lit.)

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2922; UN2206
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: 96%; 98%
• Linear Formula: CH3SC6H4NCO

DETAILS

Sigma Aldrich - 478814

Packaging
1, 5 g in glass bottle