Basic information
- CAS
14214-31-4- Standard SMILES
C=C(Cl)CN=C=S- InChIKey
DGBFPSVUFUDQNA-UHFFFAOYSA-N- Molecular formula
- C4H4ClNS
- Average molar mass
- 133.6 g/mol
- Monoisotopic mass
- 132.975298
Names & identifiers
- Preferred name
- 2-Chlor-3-isothiocyanato-1-propene
- IUPAC
- 2-chloro-3-isothiocyanatoprop-1-ene
- English name
- 2-chloro-3-isothiocyanato-prop-1-ene
- Molecular formula
- C4H4ClNS
- Molecular weight
- 133.6
Names & synonyms
2-Chloro-3-isothiocyanato-1-propene2-Chlor-3-isothiocyanato-1-propeneRefChem:468194604-275-314214-31-42-Chloro-3-isothiocyanatopropene2-Chloroallyl isothiocyanate2-chloro-3-isothiocyanatoprop-1-ene1-Propene,2-chloro-3-isothiocyanato-beta-Chloroallyl isothiocyanateMFCD017168682-chloro-3-isothiocyanato-prop-1-ene
Show more names
2-chloro allyl isothiocyanate2-chloropropene isothiocyanate2-ChloropropenylIsothiocyanate2-Chloro-2-propenyl isothiocyanate"1-PROPENE 2-CHLORO-3-ISOTHIOCYANATO-2-Chloro-3-isothiocyanatopropene - [C5098]
ISOTHIOCYANIC ACID, 2-CHLOROALLYL ESTERBRN 1748580EC 604-275-30-04-00-00219 (Beilstein Handbook Reference)1-Propene, 2-chloro-3-isothiocyanato-2-chloro-allyl isothiocyanateSCHEMBL1040201NIOSH/NX8456000
Database identifiers
- CAS
14214-31-4- PubChem CID
- 26575
- DTXSID
DTXSID30161951- EC Number
- 604-275-3
- Nikkaji
- J41.138H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- Boiling point
- 182 °C · 182°C
- Density
- 1.27 · 1.2700
- vapor pressure
- 95 · 95-629Pa at 20-50℃
- refractive index
- 1.556 · 1.5560 (estimate)
- form
- solid
- InChI
- 1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2
- InChIKey
- DGBFPSVUFUDQNA-UHFFFAOYSA-N
- SMILES
- C=C(CN=C=S)Cl
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300+H330 (77.6%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 134 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2-Chlor-3-isothiocyanato-1-propene (EC: 604-275-3)
Hazard Classes and CategoriesAcute Tox. 2 (78.4%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2930909899
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09496,
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Applications
Uses2-chloro-3-isothiocyanato-prop-1-ene is an intermediate of insecticides thiamethoxam and clothianidin.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers54 total
河南萨克斯生物科技有限公司13803717460 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
河南多贝化工有限公司0370-6999054 17550096163 · [email protected]
Related reactions
4 records
Compound notes
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