기본 정보
- 표준 SMILES
CCOC(CBr)OCC- InChIKey
LILXDMFJXYAKMK-UHFFFAOYSA-N- 분자식
- C6H13BrO2
- 평균 분자량
- 197.07 g/mol
- 단동위원소 질량
- 196.00989176
이름 및 식별자
- 우선 이름
- Ethane, 2-bromo-1,1-diethoxy-
- IUPAC
- 2-bromo-1,1-diethoxyethane
- 현지명
- 브로모아세트알데히드디에틸아세탈
- 영어명
- Bromoacetaldehyde diethyl acetal
- 분자식
- C6H13BrO2
- 분자량
- 197.07
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2032-35-1- PubChem CID
- 74852
- DTXSID
DTXSID2062111- ChEMBL
CHEMBL2251333- UNII
- M4DGX2BMU9
- EC Number
- 217-989-1
- Nikkaji
- J24.192J
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 18.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 53
실험 및 물리화학적 성질
물리화학적 성질
- 끓는 점
- 66 · 66-67 °C18 mm Hg(lit.)
- 밀도
- 1.31 g/mL · 1.31 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.439(lit.)
- 인화점
- 125 °F · 125 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 투명 무색
- Specific Gravity
- 1.31 · 1.310
- 수용성
- 섞일 수 없음
- BRN
- 635754 · 635754
- InChI
- 1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
- InChIKey
- LILXDMFJXYAKMK-UHFFFAOYSA-N
- SMILES
- CCOC(CBr)OCC
- NIST
- 2 · Ethane, 2-bromo-1,1-diethoxy-(2032-35-1)
- EPA
- 2 · Ethane, 2-bromo-1,1-diethoxy- (2032-35-1)
화학적 성질
Colorless to light yellow liqui
안전 및 규제
GHS 분류
GHS Classification
Danger
H226 (13.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, 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 106 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: Ethane, 2-bromo-1,1-diethoxy-
Status: Active Update: 08-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19580
Bromoacetaldehyde diethyl acetal: Does not have an individual approval but may be used under an appropriate group standard
안전 및 보호
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- HS 번호
- 29110000
- risk_code
- 10-36-36/38-23-22
- hazard_code
- Xi,T
- safety_code
- 16-26-45-38-37/39-28A-36/37
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-03650
- F 고인화성물질
- 8-9-21
- 위험 참고 사항
- Toxic/Irritant
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
용도 및 제조
응용 분야
용도Bromoacetaldehyde diethyl acetal, is used as a synthetic building block. It is mainly used for synthesis of antibiotics such as erythromycin and cephalosporins and to other drugs. It also can be used as pharmaceutical intermediates. Besides, this chemical can be used to pruduce drugs such as methylthio imidazole, chlorpheniramine and others for thyroid. It also acts as a Useful intermediate for the preparation of other -heterosubstituted acetaldehyde acetals.
일반 설명May darken in storage
제조 방법
To a flask containing 118.0 gm (1.0 mole) of diethyl acetal and 55 gm (0.55 mole) of calcium carbonate is dropwise added 55 ml (1.0 mole) of bromine over a 30-45 min period while keeping the reaction temperature at 5°-10°C. The reaction mixture is allowed to stand 24 hr, steam is introduced to dissolve the salts, the oil separated, dried over potassium carbonate, and distilled to afford 61-83 gm (31-42%), b.p. 167°-170°C. The product is further purified by shaking with potassium carbonate and distilling it under reduced pressure, b.p. 48°-49°C (3 mm Hg). The pure acetal is unstable and becomes colored in a few hours and black after several days. However, the crude acetal boiling at 167°-170°C is stable for several months.
상·하류 제품 정보
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