기본 정보
- 표준 SMILES
O=[N+]([O-])c1cc(Br)cnc1Br- InChIKey
OQKWPJCAKRVADO-UHFFFAOYSA-N- 분자식
- C5H2Br2N2O2
- 평균 분자량
- 281.89 g/mol
- 단동위원소 질량
- 279.8483015
이름 및 식별자
- 우선 이름
- 2,5-Dibromo-3-nitropyridine
- IUPAC
- 2,5-dibromo-3-nitropyridine
- 영어명
- 2,5-Dibromo-3-nitropyridine
- 분자식
- C5H2Br2N2O2
- 분자량
- 281.89
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
15862-37-0- PubChem CID
- 298470
- DTXSID
DTXSID20305387- EC Number
- 808-084-8
- Nikkaji
- J1.453.077K
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 58.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 161
물리화학적 성질
- 녹는점
- 92 to · 92.0 to 96.0 °C
- 끓는 점
- 272.7 · 272.7±35.0 °C(Predicted)
- 밀도
- 2 · 2+-.0.06 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- 메탄올에 용해됨
- 산도 계수 (pKa)
- -5.6 · -5.60±0.20(Predicted)
- 물리적 상태
- 고체
- 색상
- 노란색
- InChI
- InChI=1S/C5H2Br2N2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
- InChIKey
- OQKWPJCAKRVADO-UHFFFAOYSA-N
- SMILES
- C1(Br)=NC=C(Br)C=C1[N+]([O-])=O
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- HS 번호
- 2933399990
- risk_code
- 25
- hazard_code
- Xi,T
- safety_code
- 45
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도2,5-Dibromo-3-nitropyridine is used as organic synthesis intermediate and pharmaceutical intermediate, mainly used in laboratory research and development process and chemical production process.
제조 방법
synthesis of 2,5-Dibromo-3-nitropyridine: To a suspension 5-bromo-3-nitro-pyridin-2-ol (20 g, 91.32 mmol) in toluene (100 ml) was added DMF (0.7 ml, 9.13 mmol) and the mixture was heated to 90C. (the reaction mixture was protected from light). A solution of POBr3 (31. 41 g, 109.51 mmol) in toluene (40 ml) was added dropwise at 90C. and the reaction mixture was stirred at that temperature for 16 h. The mixture was allowed to cool to room temperature and toluene (50 ml) and water (50 ml) were added. The organic layer was separated, washed successively with aqueous 1N NaOH (60 ml), water (60 ml) and brine (30 ml), dried with Na2SO4 and evaporated obtain 2,5-Dibromo-3-nitropyridine. Yellow solid, yield 25.2 g, 97%.
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