diethyl(3-isothiocyanatopropyl)amine

• ChemBase ID: 8553
• Molecular Formular: C8H16N2S
• Molecular Mass: 172.29104
• Monoisotopic Mass: 172.10341952
• SMILES: C(=S)=NCCCN(CC)CC
• Canonical SMILES: S=C=NCCCN(CC)CC
• InChI: InChI=1S/C8H16N2S/c1-3-10(4-2)7-5-6-9-8-11/h3-7H2,1-2H3
• InChIKey: QPBVKSLJBRCKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(3-isothiocyanatopropyl)amine
• IUPAC Traditional name: diethyl(3-isothiocyanatopropyl)amine
• Synonyms: 3-(Diethylamino)propyl isothiocyanate; 3-(Diethylamino)propyl isothiocyanate; 3-Diethylamino-1-propyl isothiocyanate; 3-(二乙基氨基)丙基异硫氰酸酯; 3-(二乙基氨基)丙基 硫代异氰酸酯

Database IDs

• CAS Number: 2626-52-0
• EC Number: 000-000-0
• MDL Number: MFCD00041133
• Beilstein Number: 1757446
• PubChem SID: 160971860; 24879872
• PubChem CID: 2758240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.607564
• LogD (pH = 7.4): -0.7910651
• Log P: 1.8618702
• Molar Refractivity: 53.7108 cm^3
• Polarizability: 20.893452 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/3.5mm; 94-95°C/3.5mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 0.95; 0.950; 0.954 g/mL at 25 °C(lit.)
• Refractive Index: 1.5030; n20/D 1.5000(lit.)

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 22-37/38-41
• Safety Statements: 26-36/37/39-45; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HBA2(3040), HBB(3043)

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3CH2)2N(CH2)3NCS

DETAILS

Sigma Aldrich - 560510

Caution
Refrigerate
Packaging
5 g in glass bottle