에틸2-이소티오시아나토-4,5-디메틸티오펜-3-카르복실레이트

Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate

HCID 3419522

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 85716-85-4
표준 SMILES: CCOC(=O)c1c(N=C=S)sc(C)c1C
InChIKey: ONDWCCQQWAIQRH-UHFFFAOYSA-N
분자식: C10H11NO2S2
평균 분자량: 241.3 g/mol
단동위원소 질량: 241.02312094

이름 및 식별자

우선 이름: Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
IUPAC: ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
현지명: 에틸2-이소티오시아나토-4,5-디메틸티오펜-3-카르복실레이트
영어명: Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
분자식: C10H11NO2S2
분자량: 241.33

이름 및 동의어

ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate85716-85-4SCHEMBL1620073DTXSID70392323ONDWCCQQWAIQRH-UHFFFAOYSA-NKDA71685AKOS000122535EN300-01271G26686ETHYL2-ISOTHIOCYANATO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE에틸2-이소티오시아나토-4,5-디메틸티오펜-3-카르복실레이트3-Thiophenecarboxylic acid, 2-isothiocyanato-4,5-dimethyl-, ethyl ester

데이터베이스 식별자

CAS: 85716-85-4
PubChem CID: 3419522
DTXSID: DTXSID70392323
EC Number: 155-006-7
Nikkaji: J1.586.611J

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 99 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 289

물리화학적 성질

녹는점: 69 · 69-71 °C(Solv: hexane (110-54-3))
끓는 점: 384.3 · 384.3±42.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)