4-(2-isothiocyanatoethyl)morpholine

• ChemBase ID: 52001
• Molecular Formular: C7H12N2OS
• Molecular Mass: 172.24798
• Monoisotopic Mass: 172.06703401
• SMILES: C(CN1CCOCC1)N=C=S
• Canonical SMILES: S=C=NCCN1CCOCC1
• InChI: InChI=1S/C7H12N2OS/c11-7-8-1-2-9-3-5-10-6-4-9/h1-6H2
• InChIKey: SDNSCXCXVQHBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-isothiocyanatoethyl)morpholine
• IUPAC Traditional name: 4-(2-isothiocyanatoethyl)morpholine
• Synonyms: 2-Morpholinoethyl isothiocyanate; 4-(2-isothiocyanatoethyl)morpholine; 2-(4-Morpholino)ethyl isothiocyanate; 2-(4-Morpholinyl)ethyl isothiocyanate; 2-(4-Morpholino)ethyl isothiocyanate; 2-(4-呀啉基)乙基 异硫氰酸酯; 2-(4-吗啉)乙基异硫氰酸酯

Database IDs

• CAS Number: 63224-35-1
• EC Number: 000-000-0
• MDL Number: MFCD00041221
• Beilstein Number: 1210530
• PubChem SID: 162056764; 24879868
• PubChem CID: 143957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18026754
• LogD (pH = 7.4): 0.84899276
• Log P: 0.86979413
• Molar Refractivity: 48.4227 cm^3
• Polarizability: 18.988922 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-163°C/10mm; 163 °C/10 mmHg(lit.); 163°C/10mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.11; 1.110; 1.129 g/mL at 25 °C(lit.)
• Refractive Index: 1.5390; n20/D 1.5380(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: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H12N2OS

DETAILS

Sigma Aldrich - 560472

Packaging
2, 10 g in glass bottle