3-Methyl-2-butenoyl chloride

HCID 102394

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3350-78-5
표준 SMILES: CC(C)=CC(=O)Cl
InChIKey: BDUBTLFQHNYXPC-UHFFFAOYSA-N
분자식: C5H7ClO
평균 분자량: 118.56 g/mol
단동위원소 질량: 118.01854252

이름 및 식별자

우선 이름: 3-Methyl-2-butenoyl chloride
IUPAC: 3-methylbut-2-enoyl chloride
영어명: 3-Methylcrotonoyl chloride
분자식: C5H7ClO
분자량: 118.56

이름 및 동의어

3350-78-53-Methyl-2-butenoyl chloride2-Butenoyl chloride, 3-methyl-F5J5J5448CEINECS 222-109-4DTXSID80187146RefChem:503655DTXCID90109637222-109-43,3-Dimethylacryloyl chloride3-methylbut-2-enoyl chloride3-Methylcrotonoyl chloride

이름 더 보기

Methyl-3,3-Dimethyl3-Methylcrotonoyl ch3-methyl-2-butenoylchlorid3,3-Dimethylaclyloyl chloride

3-methyl-but-2-enoyl chloride3,3-Dimethylacrylyl chlorideSenecioyl chlorideMFCD000007303-Methylbut-2-enoyl chloride contains 400 ppm phenothiazine as inhibitor3,3-dimethylacryloylchloridedimethylacrylyl chloridedimethyl acryloyl chloride

데이터베이스 식별자

CAS: 3350-78-5
PubChem CID: 102394
DTXSID: DTXSID80187146
UNII: F5J5J5448C
EC Number: 222-109-4
Nikkaji: J205.434E

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 7
형식 전하: 0
복잡도: 101

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation

물리화학적 성질

끓는 점: 145 · 145-147 °C(lit.)
밀도: 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.476(lit.)
인화점: 124 °F · 124 °F
저장 조건: 2 · 2-8°C
용해도: soluble in Chloroform, Ethyl Acetate
물리적 상태: 액체
색상: 무색~황색으로 투명함
수용성: 물과 반응
BRN: 1560268 · 1560268
InChI: InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3
InChIKey: BDUBTLFQHNYXPC-UHFFFAOYSA-N
SMILES: C(Cl)(=O)/C=C(\C)/C
NIST: 3 · 3,3-Dimethylacryloyl chloride(3350-78-5)

화학적 성질

clear colorless to yellow 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, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

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

안전 데이터

wgk: 3
ridadr: UN 2920 8/PG 2
HS 번호: 29161900
risk_code: 14-34-36/37-10
hazard_code: C
safety_code: 26-36/37/39-45-16
포장분류: III
위험 등급: 3.2
F 고인화성물질: 10-19
Hazard Classifications: Eye Dam. 1Flam. Liq. 3Skin Corr. 1BSTOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도3,3-Dimethylacryloyl chloride was used in the synthesis of:substituted 4,4-dimethyl-3,4-dihydro-1H-quinolin-2-one via condensation with anilineN-(3,3-Dimethylacryloyl)-(S)-leucine methyl ester

일반 설명3,3-Dimethylacryloyl chloride reacts with silylketene acetals in acetonitrile to give δ-ethylenic β-keto esters.