4-(Trifluoromethyl)phenyl isothiocyanate (HCID 137134)

名称と識別子

優先名称: 4-(Trifluoromethyl)phenyl isothiocyanate
IUPAC: 1-isothiocyanato-4-(trifluoromethyl)benzene
現地名: イソチオシアン酸4-(トリフルオロメチル)フェニル
英語名: 4-(Trifluoromethyl)phenyl isothiocyanate
分子式: C8H4F3NS
分子量: 203.19

名称と別名

4-(Trifluoromethyl)phenyl isothiocyanate1645-65-4DTXSID30167771RefChem:517167DTXCID9090262627-484-11-isothiocyanato-4-(trifluoromethyl)benzenebenzene, 1-isothiocyanato-4-(trifluoromethyl)-4-(trifluoromethyl)phenylisothiocyanatep-TrifluoromethylphenylisothiocyanateMFCD000396454-trifluoromethylphenyl isothiocyanate

名称をさらに表示

イソチオシアン酸4-(トリフルオロメチル)フェニル4-(トリフルオロメチル)フェニルイソチオシアネートα,α,α-トリフルオロ-p-トリルイソチオシアナート4-(トリフルオロメチル)フェニルイソチオシアナート4-(Trifluoromethyl)p4-(TRIFLUOROMETHYL)BENZENE ISOCYANATE4-(Trifluoromethyl)phenyl thiocyanateà,à,à-trifluoro-p-tolyl isothiocyanate4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYATEp-Trifluoromethylphenyl isothiocyanateα,α,α-Trifluoro-p-tolyl isothiocyanate4-(Trifluoromethyl)phenyl isothiocyanate 97%

1-isothiocyanato-4-trifluoromethyl-benzene4-(trifluoromethyl)benzenisothiocyanatealpha,alpha,alpha-Trifluoro-p-tolyl IsothiocyanateIsothiocyanic Acid 4-(Trifluoromethyl)phenyl Ester4-trifluoromethylphenylisothiocyanateSCHEMBL456863SBB0643314-trifluoromethyl-phenyl isothiocyanate

データベース識別子

CAS: 1645-65-4
PubChem CID: 137134
DTXSID: DTXSID30167771
EC Number: 627-484-1
Nikkaji: J813.327A

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: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 212

物理化学的性質

融点: 39 · 39-43 °C(lit.)
沸点: 81 °C11 · 81 °C11 mm Hg(lit.)
比重(密度): 1.3395 · 1.3395 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: powder to lump
色: White to Light yellow
BRN: 2693553 · 2693553
InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey: DQEVDFQAYLIBRD-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC=C(C(F)(F)F)C=C1
CAS データベース: 1645 · 1645-65-4(CAS DataBase Reference)
NISTの化学物質情報: P-trifluoromethylphenylisothiocyanate(1645-65-4)

化学的性質

化学的特性white to slightly yellow crystalline needles or chunks

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (85.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

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

Aggregated GHS information provided per 48 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 (12.5%)；Acute Tox. 4 (12.5%)；Skin Corr. 1B (97.9%)；Acute Tox. 4 (12.5%)；Resp. Sens. 1 (85.4%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29309090
risk_code: 34-42-36/37/38-20/21/22
hazard_code: C,Xi,T,Xn
hazard_note: Harmful/Irritant
safety_code: 26-36/37/39-45-22
hazard_class: 6.1
packing_group: III
Hazard Classifications: Resp. Sens. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用4-(Trifluoromethyl)phenyl isothiocyanate may be used in the synthesis of 6-[1-amino-3-(4-trifluoromethylphenyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It may also be used in the synthesis of photoinduced electron transfer (PET) sensors.

一般的な説明4-(Trifluoromethyl)phenyl isothiocyanate, also referred as p-trifluoromethylphenylisothiocyanate, is an isothiocyanate derivative.