Basic information
- Standard SMILES
S=C=NC12CC3CC(CC(C3)C1)C2- InChIKey
YPKFLUARLJRPQM-UHFFFAOYSA-N- Molecular formula
- C11H15NS
- Average molar mass
- 193.31 g/mol
- Monoisotopic mass
- 193.09252066
Names & identifiers
- Preferred name
- Adamantyl isothiocyanate
- IUPAC
- 1-isothiocyanatoadamantane
- English name
- 1-ADAMANTYL ISOTHIOCYANATE
- Molecular formula
- C11H15NS
- Molecular weight
- 193.31
Names & synonyms
4411-26-1adamantyl isothiocyanateTricyclo(3.3.1.1'3,7)dec-1-yl isocyanateV33B5GRD78NSC-529585DTXSID70196040RefChem:552947DTXCID80118531224-564-41-Adamantyl isothiocyanate1-isothiocyanatoadamantane1-Adamantylisothiocyanate
Show more names
CHEMBRDG-BB 4013913LABOTEST-BB LT000078401-Adamantyl isothiocyate1-ISOTHIOCYANATO-ADAMANTANEAdamantane-1-yl isothiocyanate1-Adamantyl isothiocyanate,99%1-Adamantyl isothiocyanate 99%
Isothiocyanic Acid 1-Adamantyl EsterMFCD00074736adamantanisothiocyanatetricyclo[3.3.1.1~3,7~]decane, 1-isothiocyanato-TRICYCLO[3.3.1.1(3,7)]DECANE, 1-ISOTHIOCYANATO-Tricyclo(3.3.1.1(3,7))decane, 1-isothiocyanato-Tricyclo[3.3.1.13,7]decane, 1-isothiocyanato-AKOS BC-0479
Database identifiers
- CAS
4411-26-1- PubChem CID
- 107279
- DTXSID
DTXSID70196040- ChEMBL
CHEMBL5078334- UNII
- V33B5GRD78
- EC Number
- 224-564-4
- Nikkaji
- J80.823G
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 166 · 166-168 °C (lit.)
- Density
- 1.35 · 1.35
- refractive index
- 1.55 · 1.5500 (estimate)
- form
- powder to crystal
- color
- White to Orange to Green
- InChI
- InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
- InChIKey
- YPKFLUARLJRPQM-UHFFFAOYSA-N
- SMILES
- C12(N=C=S)CC3CC(CC(C3)C1)C2
- CAS DataBase Reference
- 4411 · 4411-26-1(CAS DataBase Reference)
- FDA UNII
- 33 B5GRD78 · V33B5GRD78
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- HS Code
- 2930.9 · 2930.90.9250
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, 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 42 reports by companies from 5 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. 4 (97.6%)；Acute Tox. 4 (95.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 2930.90.9250
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses1-Adamantyl isothiocyanate was used in the synthesis of:tris(2-mercapto-1-adamantylimidazolyl)hydroborato ligand1-adamantyl-3-(2-(7-methoxy-1,2,3,4-tetrahydroacridin-9-ylamino)alkane)thiourea 2,3-dihydroxysuccinates
General Description1-Adamantyl isothiocyanate undergoes nucleophilic addition reaction with pyrrolidine, piperidine, 3-hydroxypiperidine and 4-hydroxypiperidine to yield N′,N′-disubstituted N-(1-adamantyl)-thiourea derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
重庆茂环科技有限公司13996103726 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
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山东西亚化学有限公司13355009207 13355009207 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
无锡中坤生化科技有限公司+86 0510-85629785
上海湄水化工科技有限公司021-60549325 18616193163
雷丁试剂0510-85629785 18013409632 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
山东领海生物科技有限公司15092083467 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
菏泽丽泽生物科技有限公司10-15853052 15853052030
武汉凯威斯科技有限公司027-67849912 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
上海天时化工有限公司021-57951555 · [email protected]
上海天时化工有限公司+86-021-57951555 +8618017249410 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
合肥博美生物科技有限责任公司13739298932 13856598764 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
雷丁科技0510-85629785 18013409632 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
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