3-isothiocyanatopyridine

• ChemBase ID: 41798
• Molecular Formular: C6H4N2S
• Molecular Mass: 136.17436
• Monoisotopic Mass: 136.00951914
• SMILES: C(=Nc1cnccc1)=S
• Canonical SMILES: S=C=Nc1cccnc1
• InChI: InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
• InChIKey: VMSZFBSYWXMXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatopyridine
• IUPAC Traditional name: 3-isothiocyanatopyridine
• Synonyms: 3-pyridyl isothiocyanate; 3-Isothiocyanatopyridine; 3-Pyridyl isothiocyanate; 3-Isothiocyanatopyridine; Pyridin-3-yl isothiocyanate; 3-吡啶基异硫氰酸盐

Database IDs

• CAS Number: 17452-27-6
• MDL Number: MFCD00052351
• PubChem SID: 162046561; 24871208
• PubChem CID: 2737242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7723553
• LogD (pH = 7.4): 1.7773347
• Log P: 1.7773986
• Molar Refractivity: 40.964 cm^3
• Polarizability: 15.131362 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 °C @ 20mm Hg; 118°C/20mm; 231-233 °C(lit.); 231-233°C
• Density: 1.22; 1.22 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.665(lit.)

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Toxic/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 95%; 98%
• Empirical Formula (Hill Notation): C6H4N2S

DETAILS

Sigma Aldrich - 476102

Packaging
1, 5 g in glass bottle