1-chloro-2-isocyanatoethane

• ChemBase ID: 91016
• Molecular Formular: C3H4ClNO
• Molecular Mass: 105.52296
• Monoisotopic Mass: 104.99814143
• SMILES: ClCCN=C=O
• Canonical SMILES: ClCCN=C=O
• InChI: InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
• InChIKey: BCMYXYHEMGPZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isocyanatoethane
• IUPAC Traditional name: 1-chloro-2-isocyanatoethane
• Synonyms: 1-Chloro-2-isocyanatoethane; 2-Chloroethyl isocyanate 97%; 2-Chloroethyl isocyanate; 1-chloro-2-isocyanatoethane; 2-CHLOROETHYL ISOCYANATE; 异氰酸 2-氯乙酯; 2-氯乙基异氰酸酯

Database IDs

• CAS Number: 1943-83-5
• EC Number: 217-734-4
• MDL Number: MFCD00002043
• Beilstein Number: 1071429
• PubChem SID: 24853802; 24878322; 162077720
• PubChem CID: 16035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62187034
• LogD (pH = 7.4): 0.62187034
• Log P: 0.62187034
• Molar Refractivity: 22.6815 cm^3
• Polarizability: 8.713598 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135°C; 141-142 °C(lit.); 141-142°C
• Flash Point: 132.8 °F; 56 °C; 56°C(132°F); 57°C
• Density: 1.237; 1.237 g/mL at 25 °C(lit.)
• Refractive Index: 1.447; 1.4470; n20/D 1.447; n20/D 1.447(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Lachrymatory/Moisture Sensitive/Store under inert gas; Moisture Sensitive
• RTECS: NQ8450000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 1993; UN3080
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38-42; 23/25-34-42
• Safety Statements: 23-26-36/37/39-45; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H334-H335; H300-H330-H334-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-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 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 97%; 98%
• Grade: technical
• Impurities: 1,2-dichloroethane
• Linear Formula: ClCH2CH2NCO

DETAILS

Sigma Aldrich - 538337

Packaging
5, 25 g in glass bottle