Basic information
- CAS
5349-20-2- Standard SMILES
CCCCCCCCCCSC#N- InChIKey
SSHHEEVAWJSEPF-UHFFFAOYSA-N- Molecular formula
- C11H21NS
- Average molar mass
- 199.36 g/mol
- Monoisotopic mass
- 199.13947085
Names & identifiers
- Preferred name
- Decyl thiocyanate
- IUPAC
- decyl thiocyanate
- English name
- 6-bromo-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
- Molecular formula
- C11H21NS
- Molecular weight
- 199.36
Names & synonyms
Decyl thiocyanateThiocyanic acid, decyl esterDecylthiocyanateDecane, 1-thiocyanato-DecylthiokyanatDecylthiokyanat [Czech]NSC 1190BRN 1763550U37IEW88R3AI3-01127NSC-1190UNII-U37IEW88R3
Show more names
SSHHEEVAWJSEPF-UHFFFAOYSA-NThiocyanic acid decyl ester
DTXSID00201671RefChem:131383DTXCID30124162623-774-74-03-00-00332 (Beilstein Handbook Reference)5349-20-21-thiocyanatodecane1-Thiocyanato-Decane
Database identifiers
- CAS
5349-20-2- PubChem CID
- 79301
- DTXSID
DTXSID00201671- UNII
- U37IEW88R3
- EC Number
- 623-774-7
- Nikkaji
- J48.843G
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 154 · 154-155 °C(Press: 15 Torr)
- Density
- 0.9047 g/cm3 · 0.9047 g/cm3(Temp: 25 °C)
- FDA UNII
- 37 IEW88R3 · U37IEW88R3
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 315 · H315-H413-H318-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)；Aquatic Chronic 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H315-H413-H318-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Chemistry & industry
Suppliers2 total
北京百奥创新科技有限公司15522676233 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
2 records
Compound notes
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