2,2,2-トリフルオロチオアセトアミド

Trifluoroethanethioamide

HCID 4425751CAS 421-52-3

部分構造検索類似構造を探す

基本情報

標準SMILES: NC(=S)C(F)(F)F
InChIKey: VZBAIMIVLDKBTE-UHFFFAOYSA-N
分子式: C2H2F3NS
平均分子量: 129.11 g/mol
単同位体質量: 128.98600473

名称と識別子

優先名称: Trifluoroethanethioamide
IUPAC: 2,2,2-trifluoroethanethioamide
現地名: 2,2,2-トリフルオロチオアセトアミド
英語名: 2,2,2-trifluoroethanethioamide
分子式: C2H2F3NS
分子量: 129.1

名称と別名

trifluoroethanethioamideRefChem:899584676-337-82,2,2-trifluoroethanethioamide421-52-32,2,2-TrifluorothioacetamidetrifluorothioacetamideMFCD020938442,2,2-Trifluorothioacetamide, tech.C2H2F3NSNSC3814302,2,2,-trifluorothioacetamide

名称をさらに表示

2,2,2-トリフルオロチオアセトアミド2,2,2-トリフルオロチオアセトアミド, TECH.

SCHEMBL1431301DTXSID604031592,2,2-TrifluoroethanethioacetaMideEthanethioaMide, 2,2,2-trifluoro-SBB0564892,2,2-trifluoroethanimidothioic acidAKOS006279929NSC-381430

データベース識別子

CAS: 421-52-3
PubChem CID: 4425751
DTXSID: DTXSID60403159
EC Number: 676-337-8
Nikkaji: J1.785.091A

物性

構造計算による物性

XLogP: 0.9
極性表面積: 58.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 85

物理化学的性質

融点: 42 · 42-43 °C(Solv: ethyl ether (60-29-7))
沸点: 40 °C · 40 °C(Press: 2 Torr)
比重(密度): 1.49 · 1.49
屈折率: 1.434 · 1.434
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 11.02 · 11.02±0.29(Predicted)
InChI: InChI=1S/C2H2F3NS/c3-2(4,5)1(6)7/h(H2,6,7)
InChIKey: VZBAIMIVLDKBTE-UHFFFAOYSA-N
SMILES: C(N)(=S)C(F)(F)F

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (13.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (13.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (86.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (13.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (13.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 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 (13.6%)；Acute Tox. 4 (13.6%)；Skin Irrit. 2 (13.6%)；Skin Sens. 1 (86.4%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (13.6%)；STOT SE 3 (13.6%)