3,5-二甲氧基苯基异硫氰酸酯

3,5-Dimethoxyphenyl isothiocyanate

HCID 145422CAS 104968-58-3

子结构检索查找相似结构

基本信息

标准SMILES: COc1cc(N=C=S)cc(OC)c1
InChIKey: FKUHOOASBHTEQY-UHFFFAOYSA-N
分子式: C9H9NO2S
平均分子量: 195.24 g/mol
单同位素质量: 195.03539953

名称与标识

首选名称: 3,5-Dimethoxyphenyl isothiocyanate
IUPAC: 1-isothiocyanato-3,5-dimethoxybenzene
中文名: 3,5-二甲氧基苯基异硫氰酸酯
英文名: 3,5-Dimethoxyphenyl isothiocyanate
分子式: C9H9NO2S
分子量: 195.24

名称与别名

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

展开更多名称

异硫氰酸3,5-二甲氧基苯酯3,5-二甲氧基异硫氰酸苯酯3,5-二甲氧基苯基异硫氰酸酯1-异硫氰基-3,5-二甲氧基苯3,5-二甲氧基苯基硫代异氰酸酯3,5-二甲氧基苯基硫代异氰酸酯,97%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

数据库标识

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

性质

结构计算性质

XLogP: 3.3
极性表面积: 62.9 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 3
重原子: 13
形式电荷: 0
复杂度: 192

物理化学性质

熔点: 50 °C · 50 °C
沸点: 130 °C · 130 °C
密度: 1.12 · 1.12±0.1 g/cm3(Predicted)
闪点: 130 · 130-132°C/3mm
储存条件: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
溶解度: Chloroform
形态: Solid
颜色: White to Light Yellow
敏感性: Moisture Sensitive
BRN: 3258656 · 3258656
稳定性: Moisture Sensitive
CAS 数据库: 104968 · 104968-58-3(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

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.

危害信息

Hazard Classes and CategoriesAcute Tox. 3 (25%)

安全数据

包装类别: III
危险等级: 8
安全说明: 26-27-38-36/37
海关编码: 2930909899
危险品标志: Xn
危险类别码: 20/21/22-36/37/38-43-22
危险品运输编号: 2811

化学与工业

上下游产品信息

上游原料

3,5-二甲氧基苯胺三氯甲烷硫光气

试剂价格

A15728 · 5g: 3,5-二甲氧基苯基异硫氰酸酯, 97%3,5-Dimethoxyphenyl isothiocyanate, 97% — 3379元
A15728 · 25g: 3,5-二甲氧基苯基异硫氰酸酯, 97%3,5-Dimethoxyphenyl isothiocyanate, 97% — 15015元