기본 정보
- 표준 SMILES
Brc1cnc2ccccc2c1- InChIKey
ZGIKWINFUGEQEO-UHFFFAOYSA-N- 분자식
- C9H6BrN
- 평균 분자량
- 208.05 g/mol
- 단동위원소 질량
- 206.96836129
이름 및 식별자
- 우선 이름
- 3-Bromoquinoline
- IUPAC
- 3-bromoquinoline
- 영어명
- 3-Bromoquinoline
- 분자식
- C9H6BrN
- 분자량
- 208.05
이름 및 동의어
3-BROMOQUINOLINE5332-24-1Quinoline, 3-bromo-AI3-16560NSC 3995EINECS 226-237-1DTXSID0063787Quinoline, 3bromoRefChem:93267DTXCID6041399226-237-1InChI=1/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6
이름 더 보기
BromoquinolineCETH-0163-BromoquinoL3-bromo-quinolin3-Bromoquuinoline1-3-Bromoquinoline
ZGIKWINFUGEQEO-UHFFFAOYSA-N3-Bromo-quinolineMFCD000067673-BromoquinliineNSC-39953-Bromo quinoline3-bromoquinolin3-(bromo)quinoline
데이터베이스 식별자
- CAS
5332-24-1- PubChem CID
- 21413
- DTXSID
DTXSID0063787- ChEMBL
CHEMBL41490- UNII
- ZRP57JF73Z
- EC Number
- 226-237-1
- Nikkaji
- J208.079F
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 12.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 138
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Quinolines
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP3.06
Vapor Pressure0.00147 [mmHg]
Physical DescriptionLight yellow liquid; mp = 13-15 deg C; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 13 · 13-15 °C (lit.)
- 끓는 점
- 274 · 274-276 °C (lit.)
- 밀도
- 1.533 g/mL · 1.533 g/mL at 25 °C (lit.)
- 증기압
- 0.196 Pa · 0.196Pa at 25℃
- 굴절률
- 20 · n20/D 1.664(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 산도 계수 (pKa)
- 2.69 · 2.69(at 25℃)
- 물리적 상태
- 액체
- 색상
- 무색~황색으로 투명함
- 수용성
- 103 mg/L · 103mg/L at 25℃
- BRN
- 112939 · 112939
- InChI
- 1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
- InChIKey
- ZGIKWINFUGEQEO-UHFFFAOYSA-N
- SMILES
- Brc1cnc2ccccc2c1
- LogP
- 3.03 · 3.03
- NIST
- 3 · Quinoline, 3-bromo-(5332-24-1)
- EPA
- 3 · Quinoline, 3-bromo- (5332-24-1)
화학적 성질
colorless to light yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Cease Manufacture Update: 22-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21074
Quinoline, 3-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Quinoline.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2810
- HS 번호
- 29334900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationQuinoline, 3-bromo-: ACTIVE
응용 분야
일반 설명3-Bromoquinoline undergoes bromine-magnesium exchange reaction with lithium tributylmagnesate in toluene at -10°C, which is quenched by various electrophiles to yield functionalized quinolines.
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