CAS 6095-82-5 2,4,6-Trimethylphenyl isothiocyanate (HCID 138659)

基本情報

CAS: 6095-82-5
標準SMILES: Cc1cc(C)c(N=C=S)c(C)c1
InChIKey: KKYMYPLVBCVDPL-UHFFFAOYSA-N
分子式: C10H11NS
平均分子量: 177.27 g/mol
単同位体質量: 177.06122053

名称と識別子

優先名称: 2,4,6-Trimethylphenyl isothiocyanate
IUPAC: 2-isothiocyanato-1,3,5-trimethylbenzene
現地名: イソチオシアン酸2,4,6-トリメチルフェニル
英語名: 2,4,6-TRIMETHYLPHENYL ISOTHIOCYANATE
分子式: C10H11NS
分子量: 177.27

名称と別名

2,4,6-Trimethylphenyl isothiocyanate6095-82-5DTXSID60209779RefChem:82153DTXCID60132270665-976-8KKYMYPLVBCVDPL-UHFFFAOYSA-N2-Isothiocyanato-1,3,5-trimethylbenzene2,4,6-trimethylphenylisothiocyanatemesityl isothiocyanateMFCD000220552-isothiocyanato-1,3,5-trimethyl-benzene

名称をさらに表示

イソチオシアン酸2,4,6-トリメチルフェニルイソチオシアン酸メシチルIsothiocyanatomesitylene2,4,6-Trimethylphenyl isothiocyate, 99%2,4,6-Trimethylphenyl isothiocyanate 97%Isothiocyanic Acid 2,4,6-Trimethylphenyl Ester

Isothiocyanic Acid Mesityl EsterAKOS0033538062-Isothiocyanato-1,3,5-trimethylbenzene #2,4,6-trimethylbenzenisothiocyanateBenzene, 2-isothiocyanato-1,3,5-trimethyl-mesitylisothiocyanate2,4,6-TrimethyFT-0609907

データベース識別子

CAS: 6095-82-5
PubChem CID: 138659
DTXSID: DTXSID60209779
EC Number: 665-976-8
Nikkaji: J813.326C

物性

構造計算による物性

XLogP: 4.4
極性表面積: 44.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 63 · 63-64°C
沸点: 144 · 144-145°C 10mm
比重(密度): 1 · 1.00±0.1 g/cm3(Predicted)
闪点: 144 · 144-145°C/10mm
貯蔵温度: RT, stored under nitrogen
溶解性: soluble in Toluene
外見: powder to crystal
色: White to Orange to Green
BRN: 2690815 · 2690815
InChI: InChI=1S/C10H11NS/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
InChIKey: KKYMYPLVBCVDPL-UHFFFAOYSA-N
SMILES: C1(C)=CC(C)=CC(C)=C1N=C=S
CAS データベース: 6095 · 6095-82-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (12.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H319 (87.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (12.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H413 (83%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (12.8%)；Acute Tox. 4 (12.8%)；Skin Corr. 1B (12.8%)；Eye Irrit. 2 (87.2%)；Acute Tox. 4 (12.8%)；Aquatic Chronic 4 (83%)