3,4,5-トリフルオロベンゾイルクロリド

3,4,5-Trifluorobenzoyl chloride

HCID 2777023

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 177787-26-7
標準SMILES: O=C(Cl)c1cc(F)c(F)c(F)c1
InChIKey: YRUNCQNKZIQTEO-UHFFFAOYSA-N
分子式: C7H2ClF3O
平均分子量: 194.54 g/mol
単同位体質量: 193.9746269

名称と識別子

優先名称: 3,4,5-Trifluorobenzoyl chloride
IUPAC: 3,4,5-trifluorobenzoyl chloride
現地名: 3,4,5-トリフルオロベンゾイルクロリド
英語名: 3,4,5-Trifluorobenzoyl chloride
分子式: C7H2ClF3O
分子量: 194.54

名称と別名

3,4,5-Trifluorobenzoyl chloride3,4,5-trifluorobenzoylchloride17787-26-7DTXSID60938991RefChem:485709DTXCID601367504623-691-6671-453-5177787-26-7Benzoyl chloride, 3,4,5-trifluoro-MFCD00083526starbld0001660

名称をさらに表示

3,4,5-トリフルオロベンゾイルクロリド塩化3,4,5-トリフルオロベンゾイル塩化3,4,5-トリフルオロベンゾイル, 97%SKL1228Lasmiditan Impurity 503,4,5-Trifluorobenzoyl chloride 97%Benzoyl chloride, 3,4,5-trifluoro- (9CI)

3 4 5-TRIFLUOROBENZOYL CHLORIDE 97SCHEMBL193908PS-10696D94577Benzoyl chloride,3,4,5-trifluoro-FT-0614142A8122977-(5-amino-5-carboxyvaleramido)cephalosporanicacid

データベース識別子

CAS: 177787-26-7、17787-26-7
PubChem CID: 2777023
DTXSID: DTXSID60938991
EC Number: 623-691-6、671-453-5
Nikkaji: J3.588.010K

物性

構造計算による物性

XLogP: 2.7
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 175

物理化学的性質

融点: 122 · 122-123℃
沸点: 173 · 173-174 °C (lit.)
比重(密度): 1.485 g/mL · 1.4850 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4900(lit.)
闪点: 154 °F · 154 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: liquid
色: Clear, faint yellow
InChI: 1S/C7H2ClF3O/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2H
InChIKey: YRUNCQNKZIQTEO-UHFFFAOYSA-N
SMILES: Fc1cc(cc(F)c1F)C(Cl)=O
CAS データベース: 177787 · 177787-26-7(CAS DataBase Reference)

化学的性質

化学的特性Off-white powder

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 Categories · 2 件

Skin Corr. 1B (100%)；Eye Dam. 1 (100%)

Skin Corr. 1 (100%)

安全データ

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2916399090
risk_code: 34
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用3,4,5-Trifluorobenzoyl chloride may be used as one of the reactant to synthesize 3,4,5-trifluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-pyridin-2-ylbenzamide.