기본 정보
- CAS
4252-78-2- 표준 SMILES
O=C(CCl)c1ccc(Cl)cc1Cl- InChIKey
VYWPPRLJNVHPEU-UHFFFAOYSA-N- 분자식
- C8H5Cl3O
- 평균 분자량
- 223.5 g/mol
- 단동위원소 질량
- 221.94059782
개요
2,2',4'-trichloroacetophenone is an off-white crystalline solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2,2',4'-Trichloroacetophenone
- IUPAC
- 2-chloro-1-(2,4-dichlorophenyl)ethanone
- 영어명
- 2,2',4'-Trichloroacetophenone
- 분자식
- C8H5Cl3O
- 분자량
- 223.48
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
4252-78-2- PubChem CID
- 20250
- DTXSID
DTXSID3026190- ChEMBL
CHEMBL1569226- UNII
- 2E35P7HJI2
- EC Number
- 224-218-2
- Nikkaji
- J199F
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 172
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 47 · 47-54 °C(lit.)
- 끓는 점
- 130 · 130-135 °C4 mm Hg(lit.)
- 밀도
- 1 · 1,312 g/cm3
- 굴절률
- 1.551 · 1.5510 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 60 mg/L · 60mg/L(20°C)
- 물리적 상태
- 고체
- 색상
- 베이지색에서 노란색까지
- 수소이온지수(pH)
- 4.96 at · 4.96 at 25.1℃ and 10g/L
- 수용성
- 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
- EPA
- 2 · Ethanone, 2-chloro-1-(2,4-dichlorophenyl)- (4252-78-2)
화학적 성질
yellow crystalline powde
안전 및 규제
GHS 분류
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.
유해성 정보
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]
안전 및 보호
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.
독성 정보
안전 데이터
- wgk
- 3
- ridadr
- 1759
- HS 번호
- 29147090
- risk_code
- 37/38-41-43-51/53-34-23/24/25
- hazard_code
- Xi,C,N,T
- safety_code
- 26-36/37/39-61-45-37/39
- 포장분류
- III
- 위험 등급
- 8
- 위험 참고 사항
- Corrosive/Lachrymatory
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도α,2,4-Trichloroacetophenone is a reagent used in the synthesis of isoconazole, a potent antifungal agent.
일반 설명Off-white crystalline solid.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
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