CAS 3355-28-0 1-Bromo-2-butyne (HCID 2756862)

기본 정보

CAS: 3355-28-0
표준 SMILES: CC#CCBr
InChIKey: LNNXOEHOXSYWLD-UHFFFAOYSA-N
분자식: C4H5Br
평균 분자량: 132.99 g/mol
단동위원소 질량: 131.95746226

이름 및 식별자

우선 이름: 1-Bromo-2-butyne
IUPAC: 1-bromobut-2-yne
영어명: 1-BROMO-2-BUTYNE
분자식: C4H5Br
분자량: 132.99

이름 및 동의어

1-Bromo-2-butyne3355-28-0DTXSID10373595RefChem:75058DTXCID50324627608-891-31-bromobut-2-yne2-Butynyl Bromide2-Butyne, 1-bromo-MFCD00190233C4H5Brbromo-2-butyne

이름 더 보기

1-Bromobut-2-butyne1-Brom-2-ButinLinagliptin INT41-Bromo-2-butynyl1-broMo -2-Ding Que1-Bromo-2-butyne99%1-Bromobut-2-yne 95%

1-bromo2-butynebut-2-ynylbromidel-bromo-2-butine1-bromo-2-butine4-bromo-2-butynebut-2-ynyl bromide2-Butyne, bromo-4-Bromobut-2-yne

데이터베이스 식별자

CAS: 3355-28-0
PubChem CID: 2756862
DTXSID: DTXSID10373595
UNII: E5C9V73V8C
EC Number: 608-891-3
Nikkaji: J277.515H

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 5
형식 전하: 0
복잡도: 62.2

물리화학적 성질

끓는 점: 40 · 40-41 °C/20 mmHg (lit.)
밀도: 1.519 g/mL · 1.519 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.508(lit.)
인화점: 97 °F · 97 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 아세토니트릴과 혼합 가능.
물리적 상태: 액체
Specific Gravity: 1.519 · 1.519
색상: 투명하고 연한 황록색
BRN: 605306 · 605306
InChI: InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3
InChIKey: LNNXOEHOXSYWLD-UHFFFAOYSA-N
SMILES: C(Br)C#CC

화학적 성질

Clear pale yellow-greenish liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 8 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 1993 3/PG 3
HS 번호: 29033990
risk_code: 10
safety_code: 16-24/25
포장분류: III
위험 등급: 3
F 고인화성물질: 10-23
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도1-Bromo-2-butyne is used in the preparation of six to eight annulated ring compounds in reaction with indoles and pseudopterane (+/-)-Kallolide B, which is a marine natural product. Further, it acts as a precursor in the preparation of axially chiral teranyl compounds, alkylation of L-tryptophan methyl ester, 4-butynyloxybenzene sulfonyl chloride and mono-propargylated diene derivative. In addition to this, it is also used in the synthesis of isopropylbut-2-ynylamine, allenylcyclobutanol derivatives, allyl-[4-(but-2-ynyloxy)phenyl]sulfane, allenylindium and axially chiral teranyl compounds.

일반 설명1-Bromo-2-butyne is a propargyl bromide derivative. It is one of the constitutional isomer of bromo butyne. Its Br-loss threshold photoionization breakdown diagram has been analyzed to derive dissociative photoionization thresholds to C4H5+ production. It participates in the preparation of linagliptin.

제조 방법 · 1건

1-bromo-2-butyne is obtained by reacting 2-butyn-1-ol and organic solvent, pyridine.First react bromoethane with metal magnesium in THF to prepare Grignard reagent, then add paraformaldehyde to Grignard reagent for Grignard reaction, separate and recover after Grignard reaction 2-butyn-1-ol, then mix 2-butyn-1-ol with organic solvent and pyridine, add phosphorus tribromide dropwise for bromination reaction, separate and recover the product after bromination reaction.