CAS 39716-58-0 4-Pentenoyl chloride (HCID 4228493)

기본 정보

CAS: 39716-58-0
표준 SMILES: C=CCCC(=O)Cl
InChIKey: JDKQTIKEGOOXTJ-UHFFFAOYSA-N
분자식: C5H7ClO
평균 분자량: 118.56 g/mol
단동위원소 질량: 118.01854252

이름 및 식별자

우선 이름: 4-Pentenoyl chloride
IUPAC: pent-4-enoyl chloride
현지명: 4-펜테노일염화물
영어명: 4-Pentenoyl chloride
분자식: C5H7ClO
분자량: 118.56

이름 및 동의어

4-Pentenoyl chloride39716-58-0DTXSID50401043EC 700-100-0RefChem:100303DTXCID10351898Pent-4-enoyl Chloridepent-4-enoylchlorideMFCD00799572Allylacetylchloridallyl acetyl chlorideSCHEMBL38207

이름 더 보기

4-펜테노일염화물4-Pentenoyl chloride 98%33249 4-pentenoyl chloride4-Pentenoicacid chloride,≥95%4-Pentenoyl chloride (9CI, ACI)

4-Pentenoyl chloride, 98%4-PENTENOYLCHLORIDE4-pentenoic acid chlorideAMY808Pent-4-enoylchlordeJDKQTIKEGOOXSCHEMBL29277295JDKQTIKEGOOXTJ-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 39716-58-0
PubChem CID: 4228493
DTXSID: DTXSID50401043
EC Number: 700-100-0
Nikkaji: J1.188.424E

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 78.1

물리화학적 성질

끓는 점: 125 °C · 125 °C(lit.)
밀도: 1.074 g/mL · 1.074 g/mL at 25 °C(lit.)
증기압: 11.7 · 11.7-60.7hPa at 20-50℃
굴절률: 1.454 · 1.4540 (estimate)
인화점: 80 °F · 80 °F
용해도: 클로로포름에 용해됨
물리적 상태: 기름
색상: 투명 무색
안정성: 수분에 민감한
InChI: 1S/C5H7ClO/c1-2-3-4-5(6)7/h2H,1,3-4H2
InChIKey: JDKQTIKEGOOXTJ-UHFFFAOYSA-N
SMILES: ClC(=O)CCC=C
LogP: -2.85 · -2.85-0.38 at 25℃ and pH4-8

화학적 성질

Colorless transparent liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 78 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 05-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25793

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2920 8/PG 2
HS 번호: 2914790090
risk_code: 10-34
hazard_code: C
safety_code: 16-26-27-36/37/39-45
Hazard Classifications: Flam. Liq. 3Skin Corr. 1B
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도4-Pentenoyl chloride may be used in the preparation of:D-pro-L-derived cyclic peptides4-pentenoylcobalt tricarbonylN-4-pentenoyl-L-cysteine methyl ester

일반 설명4-Pentenoyl chloride has been identified as a key impurity in 5-chlorovaleroyl chloride (5-CVC). 4-Pentenoyl chloride can be synthesized by reacting thionyl chloride and 4-pentenoic acid.