基本情報
- CAS
4252-78-2- 標準SMILES
O=C(CCl)c1ccc(Cl)cc1Cl- InChIKey
VYWPPRLJNVHPEU-UHFFFAOYSA-N- 分子式
- C8H5Cl3O
- 平均分子量
- 223.5 g/mol
- 単同位体質量
- 221.94059782
概要
2,2',4'-trichloroacetophenone is an off-white crystalline solid. (NTP, 1992)
名称と識別子
- 優先名称
- 2,2',4'-Trichloroacetophenone
- IUPAC
- 2-chloro-1-(2,4-dichlorophenyl)ethanone
- 現地名
- 2,2',4'-トリクロロアセトフェノン
- 英語名
- 2,2',4'-Trichloroacetophenone
- 分子式
- C8H5Cl3O
- 分子量
- 223.48
名称と別名
名称をさらに表示
データベース識別子
- CAS
4252-78-2- PubChem CID
- 20250
- DTXSID
DTXSID3026190- ChEMBL
CHEMBL1569226- UNII
- 2E35P7HJI2
- EC Number
- 224-218-2
- Nikkaji
- J199F
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 172
実験および物理化学的性質
Flash Point
greater than 235 °F (NTP, 1992)
Flash Point > 235 °F
Physical Description
2,2',4'-trichloroacetophenone is an off-white crystalline solid. (NTP, 1992)
Off-white crystalline solid; [CAMEO] Melting point = 52-55 deg C; [MSDSonline]
物理化学的性質
- 融点
- 47 · 47-54 °C(lit.)
- 沸点
- 130 · 130-135 °C4 mm Hg(lit.)
- 比重(密度)
- 1 · 1,312 g/cm3
- 屈折率
- 1.551 · 1.5510 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- 60 mg/L · 60mg/L(20℃)
- 外見
- 個体
- 色
- ベージュから黄色
- PH
- 4.96 at · 4.96 at 25.1℃ and 10g/L
- 水溶解度
- 60 mg/L · 60mg/L(20℃)
- BRN
- 957098 · 957098
- InChI
- 1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
- InChIKey
- VYWPPRLJNVHPEU-UHFFFAOYSA-N
- SMILES
- ClCC(=O)c1ccc(Cl)cc1Cl
- CAS データベース
- 4252 · 4252-78-2(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Ethanone, 2-chloro-1-(2,4-dichlorophenyl)- (4252-78-2)
化学的性質
化学的特性yellow crystalline powde
安全と法規制
GHS分類
GHS Classification
Danger
H301 (49.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 02-10-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16015
2,2',4'-Trichloroacetophenone: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include corrosion and lachrymation. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Other symptoms include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting.
Hazards Summary
A corrosive substance that can cause severe injury to the skin, eyes, mucous membranes and respiratory tract; A lachrymator; [CAMEO] Toxic if swallowed; An irritant; Causes burns; May cause chemical pneumonitis after inhalation of high concentrations; [MSDSonline]
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
毒性情報
安全データ
- wgk
- 3
- ridadr
- 1759
- hs_code
- 29147090
- risk_code
- 37/38-41-43-51/53-34-23/24/25
- hazard_code
- Xi,C,N,T
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 26-36/37/39-61-45-37/39
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
用途有機合成原料。
使用α,2,4-Trichloroacetophenone is a reagent used in the synthesis of isoconazole, a potent antifungal agent.
一般的な説明Off-white crystalline solid.
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