1,4-diisothiocyanatobutane

• ChemBase ID: 143111
• Molecular Formular: C6H8N2S2
• Molecular Mass: 172.27112
• Monoisotopic Mass: 172.01289027
• SMILES: C(CCN=C=S)CN=C=S
• Canonical SMILES: S=C=NCCCCN=C=S
• InChI: InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
• InChIKey: RRSISCMPUAGVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diisothiocyanatobutane
• IUPAC Traditional name: 1,4-diisothiocyanatobutane
• Synonyms: 1,4-Butane diisothiocyanate; 1,4-丁烷二硫异氰酸酯; 1,4-二硫异氰酸酯丁烷

Database IDs

• CAS Number: 4430-51-7
• EC Number: 000-000-0
• MDL Number: MFCD00041136
• Beilstein Number: 1757138
• PubChem SID: 162237333
• PubChem CID: 138238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5450976
• LogD (pH = 7.4): 2.5450976
• Log P: 2.5450976
• Molar Refractivity: 50.1992 cm^3
• Polarizability: 19.545647 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C; 30-33°C
• Boiling Point: 170°C/11mm
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 22-41
• Safety Statements: 26-36/37/39-45; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H8N2S2

DETAILS

Sigma Aldrich - 708909

Packaging
1, 5 g in glass bottle