기본 정보
- 표준 SMILES
Clc1nc2ccccc2nc1Cl- InChIKey
SPSSDDOTEZKOOV-UHFFFAOYSA-N- 분자식
- C8H4Cl2N2
- 평균 분자량
- 199.03 g/mol
- 단동위원소 질량
- 197.97515349
개요
2,3-dichloroquinoxaline is a gray solid. Insoluble in water. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2,3-Dichloroquinoxaline
- IUPAC
- 2,3-dichloroquinoxaline
- 현지명
- 2,3-디클로로퀴녹살린
- 영어명
- 2,3-Dichloroquinoxaline
- 분자식
- C8H4Cl2N2
- 분자량
- 199.04
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2213-63-0- PubChem CID
- 16659
- DTXSID
DTXSID1025013- ChEMBL
CHEMBL445957- UNII
- 3V2TXX4YAZ
- EC Number
- 218-667-3
- Nikkaji
- J48.372I
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 25.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 152 · 152-154 °C (lit.)
- 끓는 점
- 325.69 °C · 325.69°C (rough estimate)
- 밀도
- 1.4994 · 1.4994 (rough estimate)
- 굴절률
- 1.64 · 1.6400 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 수용성
- 물에 불용성
- 용해도
- 클로로포름에 용해됨
- 물리적 상태
- 바늘같은 물질
- 산도 계수 (pKa)
- -4.78 · -4.78±0.48(Predicted)
- 색상
- 황백색부터 연한 갈색까지
- BRN
- 126076 · 126076
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H
- InChIKey
- SPSSDDOTEZKOOV-UHFFFAOYSA-N
- SMILES
- Clc1nc2ccccc2nc1Cl
- EPA
- 2 · 2,3-Dichloroquinoxaline (2213-63-0)
화학적 성질
solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Reactivity Profile
This is a halide- and amine-substituted aromatic compound. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VD1720000
- ridadr
- 2811
- 독성
- mouse,LD50,intravenous,5600ug/kg (5.6mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03256,
- HS 번호
- 29339900
- risk_code
- 25-36/37/38
- hazard_code
- T
- safety_code
- 26-36/37/39-45-37/39-28A
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
응용 분야
개요2,3-Dichloroquinoxaline (DCQX) can be used as a substrate for nucleophilic aromatic substitution (SNAr) reactions and is a versatile building block for the synthesis of many quinoxaline derivatives. 2,3-Dichloroquinoxaline reacts with 6-aminothiouracil in ethanol/TEA to form 6-amino-2-(3-chloroquinoxalin-2-ylthio)pyrimidin-4(3H)-one. It reacts with cholest-5-en-3-one semicarbazone/thiosemicarbazone to form steriodal cholest-5-en-3-oxazolo and thiazoloquinoxaline.
용도2,3-Dichloroquinoxaline is a dichlorinated quinoxaline derivative with antimicrobial activity. 2,3-Dichloroquinoxaline is used in the preparation of quinoxaline derivatives of cancer chemopreventive a ctivity.
일반 설명Gray solid. Insoluble in water.
상·하류 제품 정보
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