1-chloro-2-isothiocyanatoethane

• ChemBase ID: 9795
• Molecular Formular: C3H4ClNS
• Molecular Mass: 121.58856
• Monoisotopic Mass: 120.97529781
• SMILES: ClCCN=C=S
• Canonical SMILES: ClCCN=C=S
• InChI: InChI=1S/C3H4ClNS/c4-1-2-5-3-6/h1-2H2
• InChIKey: ZUWFBQUHBOUPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isothiocyanatoethane
• IUPAC Traditional name: 1-chloro-2-isothiocyanatoethane
• Synonyms: 2-Chloroethyl isothiocyanate; 2-Chloroethyl isothiocyanate; 异硫氰酸 2-氯乙酯; 2-氯乙基 硫异氰酸酯

Database IDs

• CAS Number: 6099-88-3
• EC Number: 000-000-0
• MDL Number: MFCD00041125
• Beilstein Number: 605585
• PubChem SID: 24865535; 160973102
• PubChem CID: 138661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7341399
• LogD (pH = 7.4): 1.7341399
• Log P: 1.7341399
• Molar Refractivity: 30.6724 cm^3
• Polarizability: 11.961611 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/13mm; 80 °C/13 mmHg(lit.); 80°C/13mm
• Flash Point: 109.4 °F; 43 °C; 96°C(205°F)
• Density: 1.265; 1.265 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560; n20/D 1.556(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; MOISTURE SENSITIVE, TOXIC, FLAMMABLE
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3080; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 10-20/21/22-36/37/38-42; 20/21/22-34
• Safety Statements: 26-36; 9-20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-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
• RID/ADR: UN 3080 6.1/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: ClCH2CH2NCS

DETAILS

Sigma Aldrich - 410594

Packaging
5 g in glass bottle