기본 정보
- 표준 SMILES
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21- InChIKey
GJCHQJDEYFYWER-UHFFFAOYSA-N- 분자식
- C14H6N2O8
- 평균 분자량
- 330.21 g/mol
- 단동위원소 질량
- 330.01241515
개요
1,8-dihydroxy-4,5-dinitroanthraquinone is a brownish gold solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 1,8-Dinitro-4,5-dihydroxyanthraquinone
- IUPAC
- 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
- 현지명
- 4,5-다이나이트로크리사진
- 영어명
- 1,8-Dihydroxy-4,5-dinitroanthraquinone
- 분자식
- C14H6N2O8
- 분자량
- 330.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
81-55-0- PubChem CID
- 3378440
- DTXSID
DTXSID0025076- ChEMBL
CHEMBL1535689- UNII
- HEO6302D6D
- EC Number
- 201-360-3
- Nikkaji
- J795A
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 166 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 549
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 225 °C · 225 °C (dec.) (lit.)
- 끓는 점
- 467.67 °C · 467.67°C (rough estimate)
- 밀도
- 1.4944 · 1.4944 (rough estimate)
- 굴절률
- 1.591 · 1.5910 (estimate)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 디클로로메탄(아주 약간, 가열, 초음파 처리), DMSO (약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 3.45 · 3.45±0.20(Predicted)
- 색상
- 갈색
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- InChI
- InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
- InChIKey
- GJCHQJDEYFYWER-UHFFFAOYSA-N
- SMILES
- C1(O)=C2C(C(=O)C3=C(C2=O)C(O)=CC=C3[N+]([O-])=O)=C([N+]([O-])=O)C=C1
- NIST
- 1 · Anthraquinone, 1,8-dihydroxy-4,5-dinitro-,(81-55-0)
- EPA
- 1 · 1,8-Dihydroxy-4,5-dinitroanthraquinone (81-55-0)
화학적 성질
brownish-gold solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (95.7%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Reactivity Profile
A nitrated alcohol and a ketone. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.
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: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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 an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB6700000
- HS 번호
- 29147000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- 2005-3-3439
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione is a NS2B-NS3 protease specific inhibitor that is used for treatment of Dengue and West Nile virus infections.
일반 설명Brownish gold solid.
공급사50 곳
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