CAS 56601-42-4 Cyclopropyl isothiocyanate (HCID 92463)

Names & identifiers

Preferred name: Cyclopropyl isothiocyanate
IUPAC: isothiocyanatocyclopropane
English name: Cyclopropyl isothiocyanate
Molecular formula: C4H5NS
Molecular weight: 99.15

Names & synonyms

Cyclopropyl isothiocyanate56601-42-4EINECS 260-278-6DTXSID90205168RefChem:581200DTXCID90127659260-278-6IsothiocyanatocyclopropaneCyclopropane, isothiocyanato-MFCD00040874isothiocyanato-cyclopropaneCyclopropylisothiocyanate

Show more names

AKOS B022766ART-CHEM-BB B022766Cyclopropyl isothiocyateCyclopropyl isothiocyanate 97%Cyclopropyl isothiocyanate,97%

cyclopropyl iso-thiocyanateRCK2DWK2N7Isothiocyanatocyclopropane #SCHEMBL289935CHEMBL5988401CHEBI:88382Cyclopropyl isothiocyanate, 97%BDBM447822

Database identifiers

CAS: 56601-42-4
PubChem CID: 92463
DTXSID: DTXSID90205168
ChEMBL: CHEMBL5988401
ChEBI: CHEBI:88382
UNII: RCK2DWK2N7
EC Number: 260-278-6
Nikkaji: J267.058E

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 89

Physicochemical properties

Boiling point: 57 · 57-59 °C (15 mmHg)
Density: 1.053 g/mL · 1.053 g/mL at 25 °C
refractive index: 1.544 · 1.544-1.546
Flash point: 57 °C · 57°C
storage temp.: 2 · 2-8°C
solubility: Chloroform, Ethyl Acetate (Slightly)
form: Liquid
Specific Gravity: 1.07 · 1.07
color: Clear colorless to slightly yellow
Sensitive: Moisture Sensitive
BRN: 3600974 · 3600974
Stability: Moisture Sensitive
InChI: InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChIKey: JGFBQFKZKSSODQ-UHFFFAOYSA-N
SMILES: C1(N=C=S)CC1
CAS DataBase Reference: 56601 · 56601-42-4(CAS DataBase Reference)
NIST Chemistry Reference: Cyclopropane, isothiocyanato-(56601-42-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H301+H331-H314
Precautionary statements: 210 · P210-P233-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Hazard Codes: T,C
Risk Statements: 34 · 34-23/25-10
Safety Statements: 45 · 45-38-36/37/39-28A-26-16
RIDADR: 3286 · 3286
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29309090 · 29309090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 3Skin Corr. 1B
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H330 (13%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H331 (87%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 3 (100%)；Skin Corr. 1B (100%)；Acute Tox. 2 (13%)；Acute Tox. 3 (87%)

Safety data

wgk: 3
ridadr: 3286
hs_code: 29309090
risk_code: 34-23/25-10
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: T,C
hazard_note: Toxic
safety_code: 45-38-36/37/39-28A-26-16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H226-H301+H331-H314
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 3Skin Corr. 1B
Precautionary statements: P210-P233-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications

UsesCyclopropyl isothiocyanate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.