Basic information
- Standard SMILES
O=C=NCCCl- InChIKey
BCMYXYHEMGPZJN-UHFFFAOYSA-N- Molecular formula
- C3H4ClNO
- Average molar mass
- 105.52 g/mol
- Monoisotopic mass
- 104.99814143
Overview
breakdown product of carmustine; inhibits repair of damaged DNA; structure
Names & identifiers
- Preferred name
- 2-Chloroethyl isocyanate
- IUPAC
- 1-chloro-2-isocyanatoethane
- English name
- 2-Chloroethyl isocyanate
- Molecular formula
- C3H4ClNO
- Molecular weight
- 105.52
Names & synonyms
2-Chloroethyl isocyanate1943-83-51-Chloro-2-isocyanatoethane2-ChloroethylisocyanateChloroethylisocyanateEthane, 1-chloro-2-isocyanato-NSC 87418NSC-87418ISOCYANIC ACID, 2-CHLOROETHYL ESTERKJ4TMD25MSDTXSID2062080RefChem:86483
Show more names
CICProtein capicua homologISOCYANIC ACID 2-CHLOROETHYL ESTER2-CHLOROETHYL ISOCYANATE, LOW HCL, 97%ANTI-CIC (N-TERM) antibody produced in rabbitnsc87418KIAA03062-Chloroethyl isocya
DTXCID2036089217-734-42-Chlorethylisokyanat1-chloro-2-isocyanato-ethane.beta.-ChloroethylisocyanateMFCD000020432-Chloro ethyl isocyanate2-Chlorethylisokyanat [Czech]
Database identifiers
- CAS
1943-83-5- PubChem CID
- 16035
- DTXSID
DTXSID2062080- UNII
- KJ4TMD25MS
- EC Number
- 217-734-4
- Nikkaji
- J27.136E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 67.2
Experimental & physicochemical properties
SpringerMaterials PropertiesDielectric constant
Physicochemical properties
- Melting point
- 144 · 144-145 °C
- Boiling point
- 141 · 141-142 °C(lit.)
- Density
- 1.237 g/mL · 1.237 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.447(lit.)
- Flash point
- 135 °F · 135 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to slightly yellow
- biological source
- rabbit
- Water Solubility
- reacts
- Sensitive
- Lachrymatory
- BRN
- 1071429 · 1071429
- Stability
- Stable, but moisture sensitive. Combustible. Incompatible with water, moisture, strong oxidizing agents, strong bases, acids, alcohols, amines.
- InChI
- 1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
- InChIKey
- BCMYXYHEMGPZJN-UHFFFAOYSA-N
- SMILES
- ClCCN=C=O
- CAS DataBase Reference
- 1943 · 1943-83-5(CAS DataBase Reference)
- FDA UNII
- 4 TMD25MS · KJ4TMD25MS
- EPA Substance Registry System
- 1 · Ethane, 1-chloro-2-isocyanato- (1943-83-5)
- UNSPSC Code
- 12352203 · 12352203
- NACRES
- 41 · NA.41
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 226 · H226-H301+H331-H315-H317-H319-H334-H335
- Precautionary statements
- 210 · P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,C
- Risk Statements
- 20 · 20/21/22-36/37/38-42-34-23/24/25
- Safety Statements
- 26 · 26-36-45-38-36/37/39-28A-23-7/9
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 8450000 · NQ8450000
- F
- 10 · 10-19
- Hazard Note
- Toxic/Corrosive/Lachrymatory/Sensitizer
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29291090 · 29291090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- F
- 10-19
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NQ8450000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29291090
- risk_code
- 20/21/22-36/37/38-42-34-23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- hazard_code
- Xn,T,C
- hazard_note
- Toxic/Corrosive/Lachrymatory/Sensitizer
- safety_code
- 26-36-45-38-36/37/39-28A-23-7/9
- hazard_class
- 6.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H226-H301+H331-H315-H317-H319-H334-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthane, 1-chloro-2-isocyanato-: ACTIVE
Applications
Uses2-Chloroethyl isocyanate may be used in the synthesis of:8-carbamoyl-3-(2-chloroethyl)imidazo[5,1-d]-l,2,3,5-tetrazin-4(3H)-one1-(2-chloroethyl)-3-(2-hydroxyethyl) urea3-substituted 1-(2-chloroethyl)-3-β-glycosylureas1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (CCNU)(2-chloroethyl)-4-acetoxybenzyl ester
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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