[(chloromethyl)sulfanyl]carbonitrile

• ChemBase ID: 122904
• Molecular Formular: C2H2ClNS
• Molecular Mass: 107.56198
• Monoisotopic Mass: 106.95964775
• SMILES: C(#N)SCCl
• Canonical SMILES: ClCSC#N
• InChI: InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2
• InChIKey: UXUCVNXUWOLPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(chloromethyl)sulfanyl]carbonitrile
• IUPAC Traditional name: chloro-thiocyanato-methane
• Synonyms: Chloromethyl thiocyanate; chloro(thiocyanato)methane; 硫氰酸氯甲酯

Database IDs

• CAS Number: 3268-79-9
• EC Number: 221-883-0
• MDL Number: MFCD00001831
• Beilstein Number: 1098487
• PubChem SID: 24846688; 162217257
• PubChem CID: 76755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2026091
• LogD (pH = 7.4): 1.2026091
• Log P: 1.2026091
• Molar Refractivity: 24.4854 cm^3
• Polarizability: 9.269587 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185°C; 76-78 °C/15 mmHg(lit.)
• Flash Point: 183.2 °F; 83°C(181°F); 84 °C
• Density: 1.366; 1.37 g/mL at 25 °C(lit.)
• Refractive Index: 1.5165; n20/D 1.515(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XK8800000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20/21/22-32; 23/24/25-32-36/37/38
• Safety Statements: 13-36/37; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H310-H330-H315-H319-H335-H227; H302-H312-H332
• GHS Precautionary statements: P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: 97%
• Linear Formula: ClCH2SCN

DETAILS

Sigma Aldrich - 105112

Packaging
10 g in glass bottle