Chloroacetyl isocyanate

HCID 78209

Notes Reactions

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Basic information

CAS: 4461-30-7
Standard SMILES: O=C=NC(=O)CCl
InChIKey: MOVMEFHWBOWMFU-UHFFFAOYSA-N
Molecular formula: C3H2ClNO2
Average molar mass: 119.5 g/mol
Monoisotopic mass: 118.977406

Names & identifiers

Preferred name: Chloroacetyl isocyanate
IUPAC: 2-chloroacetyl isocyanate
English name: Chloroacetyl isocyanate
Molecular formula: C3H2ClNO2
Molecular weight: 119.51

Names & synonyms

Chloroacetyl isocyanate4461-30-7Acetyl isocyanate, chloro-H5WF2AMH7JDTXSID30196248RefChem:575773DTXCID40118739224-715-42-Chloroacetyl isocyanateUNII-H5WF2AMH7JChloroacetyl isocyanteChloro-acetyl isocyanate

Show more names

chloro-acetylisocyanatAcetyl isocyanate, 2-chloro-Chloroacetyl isocyanate >=95%Chloroacetyl isocyanate, 90%, techChloroacetyl isocyanate, tech., 90%

EINECS 224-715-4MFCD000020342-chloroethanecarbonyl isocyanateC3H2ClNO2Chloroacetylisocyanatechloroacetic acid anhydride with isocyanic acidalpha-chloroacetyl isocyanateSCHEMBL482641

Database identifiers

CAS: 4461-30-7
PubChem CID: 78209
DTXSID: DTXSID30196248
UNII: H5WF2AMH7J
EC Number: 224-715-4
Nikkaji: J11.072H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 25 °C · 25°C
Boiling point: 50 · 50-55 °C/20 mmHg (lit.)
Density: 1.403 g/mL · 1.403 g/mL at 25 °C (lit.)
refractive index: 1.463 · 1.4630
Flash point: 61 °C · 61 °C
storage temp.: -20 °C · -20°C
solubility: sol benzene, THF, etc.
form: Liquid
color: Clear yellow
Sensitive: Moisture Sensitive
Merck: 14 · 14,2117
BRN: 1904273 · 1904273
InChI: 1S/C3H2ClNO2/c4-1-3(7)5-2-6/h1H2
InChIKey: MOVMEFHWBOWMFU-UHFFFAOYSA-N
SMILES: ClCC(=O)N=C=O
FDA UNII: 5 WF2AMH7J · H5WF2AMH7J
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H314-H334
Precautionary statements: 261 · P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,T
Risk Statements: 34 · 34-20/21/22-14-25-42
Safety Statements: 8 · 8-45-36/37/39-26
RIDADR: 3080 · 3080
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291000 · 29291000
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 3 OralResp · Acute Tox. 3 OralResp. Sens. 1Skin Corr. 1B

Safety & regulation

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3080
hs_code: 29291000
risk_code: 34-20/21/22-14-25-42
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08
hazard_code: C,T
safety_code: 8-45-36/37/39-26
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
Hazard statements: H301-H314-H334
Hazard Classifications: Acute Tox. 3 OralResp. Sens. 1Skin Corr. 1B
Precautionary statements: P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338