2-methylbenzene-1-sulfonyl isocyanate

• ChemBase ID: 147241
• Molecular Formular: C8H7NO3S
• Molecular Mass: 197.21108
• Monoisotopic Mass: 197.01466409
• SMILES: Cc1ccccc1S(=O)(=O)N=C=O
• Canonical SMILES: O=C=NS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C8H7NO3S/c1-7-4-2-3-5-8(7)13(11,12)9-6-10/h2-5H,1H3
• InChIKey: HEBTZZBBPUFAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1-sulfonyl isocyanate
• IUPAC Traditional name: 2-methylbenzenesulfonyl isocyanate
• Synonyms: o-Toluenesulfonyl isocyanate; 邻甲苯磺酰异氰酸酯

Database IDs

• CAS Number: 32324-19-9
• MDL Number: MFCD00037045
• PubChem SID: 24860993; 162241432
• PubChem CID: 2733313

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3931957
• LogD (pH = 7.4): 1.3931957
• Log P: 1.3931957
• Molar Refractivity: 46.5986 cm^3
• Polarizability: 18.630083 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.303 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 14-20/21/22-42
• Safety Statements: 23-26-27-28-37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H334
• GHS Precautionary statements: P261-P280-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
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%
• Linear Formula: CH3C6H4SO2NCO

DETAILS

Sigma Aldrich - 341770

Packaging
1 g in glass bottle