기본 정보
- 표준 SMILES
COC(=O)C(Cl)Cl- InChIKey
HKMLRUAPIDAGIE-UHFFFAOYSA-N- 분자식
- C3H4Cl2O2
- 평균 분자량
- 142.97 g/mol
- 단동위원소 질량
- 141.95883473
개요
Methyl dichloroacetate appears as a colorless liquid with an ethereal odor. Combustible. Flash point 176 °F. Corrosive to metals and tissue. Used to make other chemicals.
이름 및 식별자
- 우선 이름
- Methyl dichloroacetate
- IUPAC
- methyl 2,2-dichloroacetate
- 현지명
- 디클로로아세트산메틸에스테르
- 영어명
- Dichloroacetic acid methyl ester
- 분자식
- C3H4Cl2O2
- 분자량
- 142.97
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
116-54-1- PubChem CID
- 8315
- DTXSID
DTXSID2059433- UNII
- HG7W497BZU
- EC Number
- 204-146-8
- Nikkaji
- J38.900E
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 71.3
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Halogenated Esters
Flammable agents - 2nd degree
Physical Description
Methyl dichloroacetate appears as a colorless liquid with an ethereal odor. Combustible. Flash point 176 °F. Corrosive to metals and tissue. Used to make other chemicals.
Colorless liquid with an ethereal odor; [CAMEO]
물리화학적 성질
- 녹는점
- -52 °C · -52 °C (lit.)
- 끓는 점
- 143 °C · 143 °C (lit.)
- 밀도
- 1.381 g/mL · 1.381 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.442(lit.)
- 인화점
- 176 °F · 176 °F
- 저장 조건
- room temp
- 용해도
- 4 g/L · 4g/L
- 물리적 상태
- 액체
- 색상
- 무색의
- 수소이온지수(pH)
- 3.8 · 3.8 (4g/l, H2O, 20℃)
- 수용성
- 약간 용해됨
- BRN
- 1747542 · 1747542
- InChI
- 1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
- InChIKey
- HKMLRUAPIDAGIE-UHFFFAOYSA-N
- SMILES
- COC(=O)C(Cl)Cl
- NIST
- Acetic acid, dichloro-, methyl ester(116-54-1)
- EPA
- 2 · Acetic acid, 2,2-dichloro-, methyl ester (116-54-1)
화학적 성질
clear colorless liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 61 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H227: Combustible liquid [Warning Flammable liquids]
유해성 정보
Regulatory Information
Status: Active Update: 31-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17723
Methyl dichloroacetate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Special Hazards of Combustion Products: Produces toxic fumes of phosgene and HCl. (USCG, 1999)
· Combustible material: may burn but does not ignite readily.
Health Hazards
Extremely destructive to the eyes, nose, throat, and upper respiratory tract. May be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis, and pulmonary edema. Symptoms of exposure include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting. (USCG, 1999)
· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.
Hazards Summary
Reacts with water producing dichloroacetic acid; Corrosive to tissue; [CAMEO] Hydrolyzed evolving corrosive products; Causes severe skin irritation and serious eye injury; Brief contact can causes second- and third-degree skin burns; Inhalation may cause pulmonary edema and chemical pneumonitis; [CHRIS] Causes focal lung fibrosis and GI changes in inhalation lethal-concentration studies of rats; [RTECS] Reacts with water; Causes burns (especially if skin is wet or moist); Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS]
DOT Hazard Classification
Methyl dichloroacetate
UN2299
Div 6.1 Poisonous materials (49 eCFR § 173.132)
PG III: the degree of danger presented by the material is minor
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Flammable liquids - Category 4
Flammable agents - 2nd degree
안전 및 보호
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Call a physician.
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Immediate precautionary measure
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AG6625000
- ridadr
- UN 2299
- HS 번호
- 29154000
- risk_code
- 20-36/37/38-40-38-11
- hazard_code
- Xn,Xi,F
- safety_code
- 26-36-37/39-16-24-9
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-23755
- Hazard Classifications
- Acute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
응용 분야
용도Dichloroacetic Acid Methyl Ester is used in the preparation of telechelics and block copolymers through living radical polymerization.
일반 설명A colorless liquid with an ethereal odor. Combustible. Flash point 176°F. Corrosive to metals and tissue. Used to make other chemicals.
상·하류 제품 정보
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