에폭시카보닐이소티오시아네이트

Ethyl isothiocyanatoformate

HCID 85320CAS 16182-04-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)N=C=S
InChIKey: BDTDECDAHYOJRO-UHFFFAOYSA-N
분자식: C4H5NO2S
평균 분자량: 131.16 g/mol
단동위원소 질량: 131.0040994

이름 및 식별자

우선 이름: Ethyl isothiocyanatoformate
IUPAC: ethyl N-(sulfanylidenemethylidene)carbamate
현지명: 에폭시카보닐이소티오시아네이트
영어명: Ethoxycarbonyl Isothiocyanate
분자식: C4H5NO2S
분자량: 131.15

이름 및 동의어

Ethyl isothiocyanatoformateCarbon(isothiocyanatidic) acid, ethyl esterEINECS 240-318-9DTXSID50167253NSC 158480RefChem:596237DTXCID3089744240-318-9Ethoxycarbonyl isothiocyanate16182-04-0Carbethoxy isothiocyanateEthoxycarbonylisothiocyanate

이름 더 보기

에폭시카보닐이소티오시아네이트에톡시카보닐 아이소티오사이아네이트CARBETHOXYISOTHIOCYANATEEthoxycarbonyl Mustard OilETHYL ISOTHIOCYANATOFORMATE,98%Ethyl isothiocyanatidocarbonate

ethyl N-(sulfanylidenemethylidene)carbamateETHYL CARBONISOTHIOCYANATIDATEO-ethyl carbonisothiocyanatidateCarbon(isothiocyanatidic)acid Ethyl EsterMFCD00004814carbonisothiocyanatidic acid, ethyl-NSC-158480ethyl N-carbothioylcarbamate

데이터베이스 식별자

CAS: 16182-04-0
PubChem CID: 85320
DTXSID: DTXSID50167253
UNII: WQY39AV49E
EC Number: 240-318-9
Nikkaji: J281J

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 70.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 128

물리화학적 성질

끓는 점: 56 °C18 · 56 °C18 mm Hg(lit.)
밀도: 1.112 g/mL · 1.112 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.500(lit.)
인화점: 123 °F · 123 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름과 에테르에 용해됩니다.
물리적 상태: 기름
Specific Gravity: 1.112 · 1.112
색상: 연노랑
BRN: 606091 · 606091
InChI: InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
InChIKey: BDTDECDAHYOJRO-UHFFFAOYSA-N
SMILES: C(N=C=S)(=O)OCC

화학적 성질

Light Yellow Oil

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationCarbon(isothiocyanatidic) acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2929 6.1/PG 2
HS 번호: 29309090
risk_code: 23-36/37/38-42
hazard_code: T,Xi
safety_code: 23-26-36/37/39-45
포장분류: III
위험 등급: 3
F 고인화성물질: 9-13-19-21
Hazard Classifications: Acute Tox. 3 InhalationEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도Versatile reagent for organic synthesis.Ethoxycarbonyl isothiocyanate is used as a building block in the synthesis of various heterocycles. It is also used for the synthesis of 1,2,4-oxadiazolidine-3,5-dione. It is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

일반 설명Ethoxycarbonyl isothiocyanate reacts with 2-amino-tetrahydrobenzo[b]thiophene derivatives to yield tetrahydrobenzo[b]thiophen-2-thiourea derivatives.