4-クロロ-1-イソシアナト-2-(トリフルオロメチル)ベンゼン

4-Chloro-2-(trifluoromethyl)phenyl isocyanate

HCID 2733264

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16588-69-5
標準SMILES: O=C=Nc1ccc(Cl)cc1C(F)(F)F
InChIKey: SBDPJLJFODHSFF-UHFFFAOYSA-N
分子式: C8H3ClF3NO
平均分子量: 221.56 g/mol
単同位体質量: 220.9855259

名称と識別子

優先名称: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
IUPAC: 4-chloro-1-isocyanato-2-(trifluoromethyl)benzene
現地名: 4-クロロ-1-イソシアナト-2-(トリフルオロメチル)ベンゼン
英語名: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
分子式: C8H3ClF3NO
分子量: 221.56

名称と別名

16588-69-54-Chloro-2-(trifluoromethyl)phenyl isocyanateDTXSID10369817RefChem:291474DTXCID20320853625-436-44-chloro-1-isocyanato-2-(trifluoromethyl)benzeneBenzene, 4-chloro-1-isocyanato-2-(trifluoromethyl)-4-Chloro-2-(trifluoromethyl)phenylisocyanateMFCD000138734-chloro-2-(trifluoromethyl)benzenisocyanate5-Chloro-2-isocyanatobenzotrifluoride

名称をさらに表示

4-クロロ-1-イソシアナト-2-(トリフルオロメチル)ベンゼンイソシアン酸4-クロロ-2-(トリフルオロメチル)フェニルイソシアン酸4-クロロ-2-(トリフルオロメチル)フェニル, 97%4-Chloro-2-(trifluoromethyl)phenylisocyanate97%4-Chloro-2-(trifluoromethyl)phenyl isocyanate,98%4-Chloro-2-(trifluoromethyl)phenyl isocyanate 97%

TIMTEC-BB SBB006655AS04327SCHEMBL162277SCHEMBL29648862ALBB-021304GEO-00822SBB006655AKOS009157858

データベース識別子

CAS: 16588-69-5
PubChem CID: 2733264
DTXSID: DTXSID10369817
EC Number: 625-436-4

物性

構造計算による物性

XLogP: 4.2
極性表面積: 29.4 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: 14
形式電荷: 0
複雑度: 249

物理化学的性質

沸点: 64 · 64-64.5 °C0.5 mm Hg(lit.)
比重(密度): 1.467 g/mL · 1.467 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.501(lit.)
闪点: 202 °F · 202 °F
外見: liquid
色: clear colourless
BRN: 2214336 · 2214336
CAS データベース: 16588 · 16588-69-5(CAS DataBase Reference)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (90.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (11.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 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 (100%)；Acute Tox. 4 (90.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (11.6%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 7-26-27-37/39-45-36/37/39
hazard_class: 6.1
packing_group: III

化学と産業

応用分野

使用4-Chloro-1-isocyanato-2-(trifluoromethyl)benzene is a reagent used in the synthesis of benzothiazole compounds targeting chemokine receptor 2 which ma be used in the treatment of antiinflammatory diseases.