Tert-뷰틸 아이소티오사이안산

tert-Butyl isothiocyanate

HCID 11544CAS 590-42-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)N=C=S
InChIKey: ZFWFRTVIIMTOLY-UHFFFAOYSA-N
분자식: C5H9NS
평균 분자량: 115.2 g/mol
단동위원소 질량: 115.04557029

이름 및 식별자

우선 이름: tert-Butyl isothiocyanate
IUPAC: 2-isothiocyanato-2-methylpropane
현지명: Tert-뷰틸 아이소티오사이안산
영어명: tert-Butyl isothiocyanate
분자식: C5H9NS
분자량: 115.2

이름 및 동의어

tert-Butyl isothiocyanate590-42-1Propane, 2-isothiocyanato-2-methyl-RefChem:894671209-682-62-Isothiocyanato-2-methylpropanet-Butyl isothiocyanate2-isothiocyanato-2-methyl-propanetert butyl isothiocyanatetert-butyliso thiocyanateMFCD00004816tert.-Butyl Isothiocyanate

이름 더 보기

Tert-뷰틸 아이소티오사이안산tert-Butyl isothiocyanate 99%AKOS BC-1285ert-Butylisothiocyanatetert-Butyl isothiocyate, 99%tert-Butylisothiocyanate,97%tert-Butyl isothiocyanate,99%

butyl isothiocyanate, tert-1,1-Dimethylethyl isothiocyanate; tert-Butyl isothiocyanatetert-butylisothiocyanateEINECS 209-682-6T-BUTYLISOTHIOCYANATEtertiary butyl isothiocyanateSCHEMBL3306012-methylpropan-2-isothiocyanate

데이터베이스 식별자

CAS: 590-42-1
PubChem CID: 11544
DTXSID: DTXSID9060441
ChEMBL: CHEMBL1908216
EC Number: 209-682-6
Nikkaji: J86.524I

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 7
형식 전하: 0
복잡도: 95.1

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

녹는점: 8 · 8-11 °C
끓는 점: 141 · 141-145 °C
밀도: 0.908 · 0.908
굴절률: 1.4795 · 1.4795-1.4815
인화점: 38 °C · 38 °C
저장 조건: Flammables area
물리적 상태: 액체
Specific Gravity: 0.915 · 0.915 (20/4℃)
수용성: 물과 반응합니다.
BRN: 1361854 · 1361854
InChI: InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
InChIKey: ZFWFRTVIIMTOLY-UHFFFAOYSA-N
SMILES: CC(N=C=S)(C)C
EPA: 2 · Propane, 2-isothiocyanato-2-methyl- (590-42-1)

화학적 성질

CLEAR COLORLESS TO SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (97.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 2929
HS 번호: 2930909899
risk_code: 34-23/24/25-10-36/37
hazard_code: T
safety_code: 45-38-36/37/39-28A-26-16-27
포장분류: II
위험 등급: 6.1
기존화학 물질: 97-3-56
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropane, 2-isothiocyanato-2-methyl-: ACTIVE

응용 분야

용도tert-Butyl isothiocyanate is a tool for the modification of the pore sizes on the top layer of heterostructured surface mounted metal-organic frameworks.

일반 설명Adsorption of tert-butyl isothiocyanate at the Ge (100) surface was studied using multiple internal reflection FTIR spectroscopy, X-ray photoelectron spectroscopy and density functional theory modeling.