1-isothiocyanatopentane

• ChemBase ID: 52008
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: C(CCCC)N=C=S
• Canonical SMILES: CCCCCN=C=S
• InChI: InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
• InChIKey: SGHJUJBYMSVAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatopentane
• IUPAC Traditional name: 1-isothiocyanatopentane
• Synonyms: Pentyl isothiocyanate; 1-isothiocyanatopentane; N-AMYL ISOTHIOCYANATE; n-Amyl isothiocyanate; 1-Pentyl isothiocyanate; 1-戊基异硫氰酸酯 96%

Database IDs

• CAS Number: 629-12-9
• EC Number: 211-075-6
• MDL Number: MFCD00014444
• Beilstein Number: 1746691
• PubChem SID: 162056771
• PubChem CID: 69415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8381178
• LogD (pH = 7.4): 2.8381178
• Log P: 2.8381178
• Molar Refractivity: 39.8037 cm^3
• Polarizability: 15.680772 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191-193°C; 191-193°C
• Density: 0.93; 0.930
• Refractive Index: 1.4965

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; R:36
• Safety Statements: 26-36/37/39-45; S:26
• TSCA Listed: false; 否
• 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: 95%; 96%; 99%
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05202869

MP Biomedicals Rare Chemical collection