2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate

HCID 2776173CAS 141492-50-4

기본 정보

표준 SMILES: S=C=Nc1ccc2c(c1)OCCO2
InChIKey: KALNNFRLHRAJNK-UHFFFAOYSA-N
분자식: C9H7NO2S
평균 분자량: 193.22 g/mol
단동위원소 질량: 193.01974946

이름 및 식별자

우선 이름: 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate
IUPAC: 6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
영어명: 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate
분자식: C9H7NO2S
분자량: 193.22

이름 및 동의어

2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanateRefChem:442176641-348-9141492-50-46-isothiocyanato-2,3-dihydro-1,4-benzodioxine6-isothiocyanato-2,3-dihydrobenzo[b][1,4]dioxineMFCD001754651,4-Benzodioxin, 2,3-dihydro-6-isothiocyanato-2,3-Dihydro-1,4-benzodioxin-6-yl-isothiocyanate6-isothiocyanato-23-dihydro-14-benzodioxine1,4-Benzodioxin,2,3-dihydro-6-isothiocyanato-A807766

이름 더 보기

CC 01307ZINC042772363,4-(Ethylenedioxy)phenyl isothiocyanate6-isothiocyanato-2,3-dihydro-1,4-benzodioxin2,3-Dihydro-6-isothiocyanato-1,4-benzodioxin2,3-Dihydro-6-isothiocyanato-1,4-benzodioxine7-isothiocyanato-2,3-dihydro-1,4-benzodioxine

SCHEMBL276124DTXSID80379867KALNNFRLHRAJNK-UHFFFAOYSA-NHMS1759O07ALBB-003091STR046953,4-ethylenedioxyphenylisothiocyanateAKOS000212089

데이터베이스 식별자

CAS: 141492-50-4
PubChem CID: 2776173
DTXSID: DTXSID80379867
EC Number: 641-348-9
Nikkaji: J941.774E

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 62.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 228

물리화학적 성질

녹는점: 62 · 62-64°C
끓는 점: 329.2 · 329.2±41.0 °C(Predicted)
밀도: 1.31 · 1.31±0.1 g/cm3(Predicted)
물리적 상태: 결정성 분말
색상: 베이지색

화학적 성질

Off-white to brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.