1-isothiocyanatohexane

• ChemBase ID: 87063
• Molecular Formular: C7H13NS
• Molecular Mass: 143.24982
• Monoisotopic Mass: 143.07687042
• SMILES: S=C=NCCCCCC
• Canonical SMILES: CCCCCCN=C=S
• InChI: InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
• InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatohexane
• IUPAC Traditional name: 1-hexylisothiocyanate
• Synonyms: hexyl isothiocyanate; N-HEXYL ISOTHIOCYANATE; 1-Isothiocyanatohexane; n-Hexyl mustard oil; Hexyl isothiocyanate; 1-Hexyl isothiocyanate; 1-异硫代氰酸己酯; n-己基异硫氰酸酯; 异硫氰酸己酯; 1-己基异硫代氰酸酯

Database IDs

• CAS Number: 4404-45-9
• EC Number: 224-549-2
• MDL Number: MFCD00014445
• Beilstein Number: 1751837
• PubChem SID: 24871184; 162074179
• PubChem CID: 78120
• FEMA ID: 4422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2826865
• LogD (pH = 7.4): 3.2826865
• Log P: 3.2826865
• Molar Refractivity: 44.4047 cm^3
• Polarizability: 17.527441 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-138 °C/96 mmHg(lit.); 216°C
• Flash Point: 195.8 °F; 90°C(194°F); 91 °C
• Density: 0.929 g/mL at 25 °C(lit.); 0.933
• Refractive Index: 1.4915; n20/D 1.493(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 23/24/25-36/37/38
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335; H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3(CH2)5NCS

DETAILS

MP Biomedicals - 05202941

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W442200

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 475912

Packaging
5 g in glass bottle