기본 정보
- 표준 SMILES
BrCC1CCC1- InChIKey
FLHFTXCMKFVKRP-UHFFFAOYSA-N- 분자식
- C5H9Br
- 평균 분자량
- 149.03 g/mol
- 단동위원소 질량
- 147.98876239
이름 및 식별자
- 우선 이름
- (Bromomethyl)cyclobutane
- IUPAC
- bromomethylcyclobutane
- 영어명
- (Bromomethyl)cyclobutane
- 분자식
- C5H9Br
- 분자량
- 149.03
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
17247-58-4- PubChem CID
- 2734658
- DTXSID
DTXSID10370428- EC Number
- 700-027-4
- Nikkaji
- J1.479.779C
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 39.2
물리화학적 성질
- 끓는 점
- 123 · 123-124 °C(lit.)
- 밀도
- 1.326 g/mL · 1.326 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.48(lit.)
- 인화점
- 97 °F · 97 °F
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 물리적 상태
- 액체
- Specific Gravity
- 1.326 · 1.326
- 색상
- 무색의
- 수용성
- 80 mg/L · 80mg/L at 20℃
- InChI
- InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2
- InChIKey
- FLHFTXCMKFVKRP-UHFFFAOYSA-N
- SMILES
- C1(CBr)CCC1
화학적 성질
clear colorless liquid
안전 및 규제
GHS 분류
GHS Classification
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 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Cyclobutane, (bromomethyl)-
Status: Cease Manufacture Update: 14-12-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/1879
Cyclobutyl methyl bromide: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- HS 번호
- 29038900
- risk_code
- 10-36/37/38
- hazard_code
- Xi
- safety_code
- 16-26-36
- 포장분류
- III
- 위험 등급
- 3
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
응용 분야
용도(Bromomethyl)cyclobutane may be used in the synthesis of racemic 3-cyclobutylalanine and 17-(cyclobutylmethyl)morphinan-3-ol (butorphan).
일반 설명(Bromomethyl)cyclobutane (bromomethyl-cyclobutane) is an aryl fluorinated building block. Its reaction with various hydroxychromen-4-one derivatives in the presence of anhydrous K2CO3/dry acetone and Bu4N+I- (PTC) has been investigated.
제조 방법
The preparation of (Bromomethyl)cyclobutane is as follows:Into a clean, dry reactor equipped with a stirrer and under nitrogen are successively loaded 5.4 kg of DMF (5.1 eqV) and then 4.53 kg of triphenylphosphite. 2.34 kg of bromine is then introduced while maintaining the temperature at less than 12°C. The stirring speed is regulated according to the fluidity of the reaction medium.10065] The set point of the jacket is then adjusted to -12°C. and then 1.120 kg of cyclobutylmethanol is introduced in such a way as not to exceed a temperature of -5° C. At the end of the addition the whole is allowed to return slowly to room temperature. After distillation and washing, the final product 2b (mass 1.529 kg) having a GC relative purity of 98.3% is obtained with a yield of 78%.
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