3,5-Dimethoxyphenyl isothiocyanate

HCID 145422CAS 104968-58-3

기본 정보

표준 SMILES: COc1cc(N=C=S)cc(OC)c1
InChIKey: FKUHOOASBHTEQY-UHFFFAOYSA-N
분자식: C9H9NO2S
평균 분자량: 195.24 g/mol
단동위원소 질량: 195.03539953

이름 및 식별자

우선 이름: 3,5-Dimethoxyphenyl isothiocyanate
IUPAC: 1-isothiocyanato-3,5-dimethoxybenzene
영어명: 3,5-Dimethoxyphenyl isothiocyanate
분자식: C9H9NO2S
분자량: 195.24

이름 및 동의어

3,5-Dimethoxyphenyl isothiocyanate104968-58-3DTXSID40146895RefChem:91573DTXCID5069386FKUHOOASBHTEQY-UHFFFAOYSA-N1-Isothiocyanato-3,5-dimethoxybenzene3,5-dimethoxyphenylisothiocyanateMFCD000410773,5-dimethoxybenzenisothiocyanate1-isothiocyanato-3,5-dimethoxy-benzene3,5-Dimethoxy-1-isothiocyanatobenzene

이름 더 보기

3,5-Dimethoxyphenyl Isthiocyanate3,5-Dimethoxyphenyl isothiocyate, 99%3,5-Dimethoxyphenyl isothiocyanate-97%Benzene, 1-isothiocyanato-3,5-dimethoxy-3,5-Dimethoxy-1-isothiocyanatobenzene, 5-Isothiocyanatoresorcinol dimethyl ether

Benzene, 1-isothiocyanato-3,5-dimethoxy- (9CI)SCHEMBL10210083,5 dimethoxyphenylisothiocyanate3,5-Dimethoxyphenyl IsthiocyanateEEA96858STR04868GEO-03791SBB013661

데이터베이스 식별자

CAS: 104968-58-3
PubChem CID: 145422
DTXSID: DTXSID40146895
EC Number: 641-281-5

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 62.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 192

물리화학적 성질

녹는점: 50 °C · 50 °C
끓는 점: 130 °C · 130 °C
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
인화점: 130 · 130-132°C/3mm
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도: 클로로포름에 용해됨
물리적 상태: 고체
색상: 흰색에서 밝은 노란색
BRN: 3258656 · 3258656
안정성: 수분에 민감한

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.