4-(3-isothiocyanatopropyl)morpholine

• ChemBase ID: 52002
• Molecular Formular: C8H14N2OS
• Molecular Mass: 186.27456
• Monoisotopic Mass: 186.08268408
• SMILES: C(CCN1CCOCC1)N=C=S
• Canonical SMILES: S=C=NCCCN1CCOCC1
• InChI: InChI=1S/C8H14N2OS/c12-8-9-2-1-3-10-4-6-11-7-5-10/h1-7H2
• InChIKey: BCEFDMYFAAAFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-isothiocyanatopropyl)morpholine
• IUPAC Traditional name: 4-(3-isothiocyanatopropyl)morpholine
• Synonyms: 3-(4-Morpholino)propyl isothiocyanate; 3-(4-Morpholinyl)propyl isothiocyanate; 3-Morpholinopropyl isothiocyanate; 3-(4-Morpholino)propyl isothiocyanate; 4-(3-isothiocyanatopropyl)morpholine; 3-(4-吗啉基)丙基 异硫氰酸酯; 3-(4-吗啉基)丙基异硫氰酸酯

Database IDs

• CAS Number: 32813-50-6
• MDL Number: MFCD00041222
• Beilstein Number: 879217
• PubChem SID: 24879867; 162056765
• PubChem CID: 141745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.502543
• LogD (pH = 7.4): 0.8056623
• Log P: 0.92975384
• Molar Refractivity: 53.2881 cm^3
• Polarizability: 20.830885 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182-183°C/13mm; 183°C/13mm
• Flash Point: 110 °C; 230 °F
• Density: 1.08; 1.094 g/mL at 25 °C(lit.)
• Refractive Index: 1.5305; n20/D 1.5303(lit.)

Safety Information

• Storage Warning: IRRITANT-HARMFUL; 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; 22-36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H334-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-P342 + P311
• 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

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C8H14N2OS

DETAILS

Sigma Aldrich - 560464

Packaging
1 g in glass bottle