1-isothiocyanato-2-methoxyethane

• ChemBase ID: 8012
• Molecular Formular: C4H7NOS
• Molecular Mass: 117.16948
• Monoisotopic Mass: 117.02483485
• SMILES: C(=S)=NCCOC
• Canonical SMILES: COCCN=C=S
• InChI: InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3
• InChIKey: HTSAVXAFEVUJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methoxyethane
• IUPAC Traditional name: 1-isothiocyanato-2-methoxyethane
• Synonyms: 2-Methoxyethyl isothiocyanate; 2-Methoxyethyl isothiocyanate; 1-isothiocyanato-2-methoxyethane; 2-甲氧基乙基 异硫氰酸酯; 2-甲烷氧基乙基硫代异氰酸酯

Database IDs

• CAS Number: 38663-85-3
• EC Number: 254-070-4
• MDL Number: MFCD00041126
• Beilstein Number: 773990
• PubChem SID: 160971319
• PubChem CID: 123475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0226746
• LogD (pH = 7.4): 1.0226746
• Log P: 1.0226746
• Molar Refractivity: 32.3726 cm^3
• Polarizability: 12.665879 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1.08°C
• Boiling Point: 88-92°C/24mm; 88-92°C/24mm
• Flash Point: 18 °C; 64.4 °F; 66°C; 66°C(150°F)
• Density: 1.08; 1.080; 1.080 g/mL at 25 °C
• Refractive Index: 1.512; 1.5120; 1.5130; n20/D 1.517

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, KEEP COLD, LACHRYMATOR; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2478; UN2922
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H312-H315-H319-H332-H335; H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2478 3/PG 2

Product Information

• Purity: 95%; 98%; 98+%
• Empirical Formula (Hill Notation): C4H7NOS

DETAILS

Sigma Aldrich - 709123

Packaging
1, 5 g in glass bottle