Basic information
- CAS
32813-24-4- Standard SMILES
S=C=NCCN1CCCCC1- InChIKey
KMTVCPOROYMLTN-UHFFFAOYSA-N- Molecular formula
- C8H14N2S
- Average molar mass
- 170.28 g/mol
- Monoisotopic mass
- 170.08776963
Names & identifiers
- Preferred name
- 2-Piperidinoethyl isothiocyanate
- IUPAC
- 1-(2-isothiocyanatoethyl)piperidine
- English name
- 2-Piperidinoethyl isothiocyanate
- Molecular formula
- C8H14N2S
- Molecular weight
- 170.28
Names & synonyms
2-Piperidinoethyl isothiocyanate32813-24-4DTXSID10375170RefChem:265463DTXCID80326199624-290-91-(2-isothiocyanatoethyl)piperidineMFCD000412322-(1-piperidinyl)ethyl isothiocyanate2-Piperidinoethyl isothiocyanate,1-(2-Isothiocyanatoethyl)-piperidine2-piperidylethanisothiocyanate
Show more names
N-2-(Isothiocyanatoethyl)piperidine2-Piperidinoethyl isothiocyate, 98%-(1-Piperidino)ethyl isothiocyanate2-(1-PIPERIDINO)ETHYL ISOTHIOCYANATEPiperidine, 1-(2-isothiocyanatoethyl)-2-(1-Piperidinyl)ethyl isothiocyanate, 97%2-Piperidinoet2-Piperidinoethyl isothiocyanatehyl isothiocyanate
SCHEMBL12685951-(isothiocyanatoethyl)piperidineKMTVCPOROYMLTN-UHFFFAOYSA-NAKOS0003436861-(2-Isothiocyanato-ethyl)-piperidine2-Piperidinoethyl isothiocyanate, 95%AS-86757DB-021511
Database identifiers
- CAS
32813-24-4- PubChem CID
- 2760461
- DTXSID
DTXSID10375170- EC Number
- 624-290-9
- Nikkaji
- J267.269C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 47.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Boiling point
- 104 · 104-105 °C(lit.)
- Density
- 1.03 g/mL · 1.030 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5350(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid
- pka
- 8.49 · 8.49±0.10(Predicted)
- Specific Gravity
- 1.04 · 1.04
- Sensitive
- Moisture Sensitive
- BRN
- 1238446 · 1238446
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H314-H318-H331-H301-H315-H319-H335
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P301+P310-P305+P351+P338 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P301+P310-P305+P351+P338
- Hazard Codes
- T
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (11.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (90.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (11.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 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 CategoriesAcute Tox. 3 (88.6%)；Acute Tox. 4 (11.4%)；Acute Tox. 4 (11.4%)；Skin Irrit. 2 (90.9%)；Eye Irrit. 2 (90.9%)；Acute Tox. 4 (11.4%)；STOT SE 3 (90.9%)
Safety data
- wgk
- 3
- ridadr
- UN 2810 6.1/PG 3
- risk_code
- 25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
Chemistry & industry
Applications
UsesReactant for synthesis of:• ;Urea and thiourea derivatvies as antmalarial chemotherapeutics1• ;Neuropeptides S antagonist2• ;N-substituted imidazoles3• ;Thio-containing compounds4
Suppliers25 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
Related reactions
2 records
Compound notes
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