3-클로로프로피온산 클로라이드
3-Chloropropionyl chloride
기본 정보
- CAS
625-36-5- 표준 SMILES
O=C(Cl)CCCl- InChIKey
INUNLMUAPJVRME-UHFFFAOYSA-N- 분자식
- C3H4Cl2O
- 평균 분자량
- 126.97 g/mol
- 단동위원소 질량
- 125.96392011
이름 및 식별자
- 우선 이름
- 3-Chloropropionyl chloride
- IUPAC
- 3-chloropropanoyl chloride
- 현지명
- 3-클로로프로피온산 클로라이드
- 영어명
- 3-Chloropropionyl chloride
- 분자식
- C3H4Cl2O
- 분자량
- 126.97
이름 및 동의어
3-Chloropropionyl chloride3-Chloropropanoyl chloridePropanoyl chloride, 3-chloro-3-Chloropropionic acid chlorideUNII-24PO18998IEINECS 210-890-4NSC-84180betachloropropionyl chloride24PO18998IDTXSID5060801beta-Chloropropionic acid chlorideEC 210-890-4
이름 더 보기
3-클로로프로피오닐클로라이드3-클로로프로피온산클로라이드Chloropropionyl chlorideoropropionyL3-Chloropropionyl ch3-Chlorpropionylchlorid-Chloropropanoylchloride3-Chloropropinyl chloride3-chloro-propanoylchlorid3'ChloropropionylChloride
(CHLOROMETHYL)ACETYL CHLORIDE.beta.-Chloropropionic acid chloride.OMEGA.-CHLOROPROPANOYL CHLORIDE.OMEGA.-CHLOROPROPIONYL CHLORIDEPROPANOIC ACID,3-CHLORO,CHLORIDEBETA.-CHLOROPROPIONIC ACID CHLORIDERefChem:935343Chloropropanoyl chloride
데이터베이스 식별자
- CAS
625-36-5- PubChem CID
- 69364
- DTXSID
DTXSID5060801- UNII
- 24PO18998I
- EC Number
- 210-890-4
- Nikkaji
- J501K
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 52.8
실험 및 물리화학적 성질
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- -32 °C · -32 °C
- 끓는 점
- 143 · 143-145 °C(lit.)
- 밀도
- 1.33 g/mL · 1.33 g/mL at 25 °C(lit.)
- 증기압
- 10 hPa · 10.0 hPa
- 굴절률
- 20 · n20/D 1.457(lit.)
- 인화점
- 146 °F · 146 °F
- 저장 조건
- Flammables area
- 용해도
- 클로로포름, 에틸아세테이트에 용해됨
- 물리적 상태
- 액체
- 색상
- 적갈색
- 수소이온지수(pH)
- 7 · <7 (H2O)
- 폭발한계
- 8.8 · 8.8-20.2%(V)
- 수용성
- 물과 반응
- BRN
- 635814 · 635814
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H290 (68.9%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 180 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoyl chloride, 3-chloro-
Status: Active Update: 06-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16338
3-Chloropropionyl chloride: HSNO Approval: HSR004261 Approved with controls
Hazards Summary
Reacts violently with water; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Highly toxic by inhalation; Harmful by ingestion; [Sigma-Aldrich MSDS] See Chloropivaloyl chloride and Trimethylacetyl chloride.
Hazard Classes and CategoriesMet. Corr. 1 (68.9%)
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
Toxicity DataLC50 (rat) = 1,000 mg/m3/1hr
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
General Manufacturing InformationPropanoyl chloride, 3-chloro-: ACTIVE
응용 분야
개요3-Chloropropionyl chloride is an important bifunctional reagent. It is capable of acylation and possesses a 2-chloro-ethyl fragment (CH2CH2Cl), which can be subjected to nucleophilic substitution and serves as a masked vinyl group. It can be used as a starting material in many reactions to construct a variety of (hetero)cyclic compounds.
용도3-Chloropropionyl chloride is a reagent used in the synthesis of Beclamide (B119400), which is a chlorinated benzylpropanamide used as an anticonvulsant drug. It is used in the treatment of tonic-clonic seizyres and has sedative properties.
제조 방법
3-Chloropropionyl chloride (1) is commercially available and can be prepared from β-propiolactone (2) and thionyl chloride.1 Other standard methods available for the preparation of acyl chlorides can also be applied: the reaction of acrylic acid (3) or 3-chloropropionic acid (4) with thionyl chloride, phosphoryl chloride, phosgene, or phosphorus trichloride.
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