1-isocyanato-4-(methylsulfanyl)benzene

• ChemBase ID: 146220
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: CSc1ccc(cc1)N=C=O
• Canonical SMILES: CSc1ccc(cc1)N=C=O
• InChI: InChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
• InChIKey: QNKQBDZVEKZFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isocyanato-4-(methylsulfanyl)benzene
• Synonyms: 4-(Methylthio)phenyl isocyanate; 4-(甲基硫代)苯基异氰酸酯; 4-(甲硫基)苯基异氰酸酯

Database IDs

• CAS Number: 1632-84-4
• MDL Number: MFCD00013878
• Beilstein Number: 1936612
• PubChem SID: 162240419; 24866047
• PubChem CID: 2733316

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: 17.516422 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C/0.5mm; 117-118 °C/8 mmHg(lit.)
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.176; 1.176 g/mL at 25 °C(lit.)
• Refractive Index: 1.6090; n20/D 1.606(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-37/38-41-42; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37/39-45; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H334-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3SC6H4NCO

DETAILS

Sigma Aldrich - 415960

Packaging
1, 10 g in glass bottle