CAS 4411-26-1 Adamantyl isothiocyanate (HCID 107279)

이름 및 식별자

우선 이름: Adamantyl isothiocyanate
IUPAC: 1-isothiocyanatoadamantane
영어명: 1-ADAMANTYL ISOTHIOCYANATE
분자식: C11H15NS
분자량: 193.31

이름 및 동의어

4411-26-1adamantyl isothiocyanateTricyclo(3.3.1.1'3,7)dec-1-yl isocyanateV33B5GRD78NSC-529585DTXSID70196040RefChem:552947DTXCID80118531224-564-41-Adamantyl isothiocyanate1-isothiocyanatoadamantane1-Adamantylisothiocyanate

이름 더 보기

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

데이터베이스 식별자

CAS: 4411-26-1
PubChem CID: 107279
DTXSID: DTXSID70196040
ChEMBL: CHEMBL5078334
UNII: V33B5GRD78
EC Number: 224-564-4
Nikkaji: J80.823G

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 166 · 166-168 °C (lit.)
밀도: 1.35 · 1.35
굴절률: 1.55 · 1.5500 (estimate)
물리적 상태: powder to crystal
색상: 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

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 2930.90.9250
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-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

일반 설명1-Adamantyl isothiocyanate undergoes nucleophilic addition reaction with pyrrolidine, piperidine, 3-hydroxypiperidine and 4-hydroxypiperidine to yield N′,N′-disubstituted N-(1-adamantyl)-thiourea derivatives.