1-isothiocyanatoheptane

• ChemBase ID: 302210
• Molecular Formular: C8H15NS
• Molecular Mass: 157.2764
• Monoisotopic Mass: 157.09252049
• SMILES: CCCCCCCN=C=S
• Canonical SMILES: CCCCCCCN=C=S
• InChI: InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
• InChIKey: LIPUQNPCPLDDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatoheptane
• IUPAC Traditional name: 1-isothiocyanatoheptane
• Synonyms: 1-Heptyl isothiocyanate; 1-异硫代氰酸庚酯

Database IDs

• CAS Number: 4426-83-9
• EC Number: 224-610-3
• MDL Number: MFCD00041138
• Beilstein Number: 1754818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.727255
• LogD (pH = 7.4): 3.727255
• Log P: 3.727255
• Molar Refractivity: 49.0057 cm^3
• Polarizability: 19.37418 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 233°C
• Flash Point: 106°C(223°F)
• Density: 0.920
• Refractive Index: 1.4890

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%