1-isothiocyanato-3-methoxypropane

• ChemBase ID: 87061
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: S=C=NCCCOC
• Canonical SMILES: COCCCN=C=S
• InChI: InChI=1S/C5H9NOS/c1-7-4-2-3-6-5-8/h2-4H2,1H3
• InChIKey: UKVFWFDXYBLOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-methoxypropane
• IUPAC Traditional name: 1-isothiocyanato-3-methoxypropane
• Synonyms: 3-methoxypropyl isothiocyanate; 3-METHOXPROPYL ISOTHIOCYANATE; 1-isothiocyanato-3-methoxypropane; 3-Methoxypropyl isothiocyanate; 3-甲氧基丙基 异硫氰酸酯

Database IDs

• CAS Number: 17702-11-3
• EC Number: 000-000-0
• MDL Number: MFCD00022063
• Beilstein Number: 1751281
• PubChem SID: 162074177
• PubChem CID: 140274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0826343
• LogD (pH = 7.4): 1.0826343
• Log P: 1.0826343
• Molar Refractivity: 37.238 cm^3
• Polarizability: 14.507101 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/35mm
• Flash Point: 77°C(170°F)
• Density: 1.030
• Refractive Index: 1.5030

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: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%; 98%

DETAILS

MP Biomedicals - 05202943

MP Biomedicals Rare Chemical collection