기본 정보
- 표준 SMILES
O=C1c2ccccc2Cc2ccccc21- InChIKey
RJGDLRCDCYRQOQ-UHFFFAOYSA-N- 분자식
- C14H10O
- 평균 분자량
- 194.23 g/mol
- 단동위원소 질량
- 194.07316494
개요
Anthrone is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol.
이름 및 식별자
- 우선 이름
- Anthrone
- IUPAC
- 10H-anthracen-9-one
- 현지명
- 안트론
- 영어명
- Anthrone
- 분자식
- C14H10O
- 분자량
- 194.23
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
90-44-8- PubChem CID
- 7018
- DTXSID
DTXSID1049431- ChEMBL
CHEMBL124440- ChEBI
CHEBI:33835- UNII
- FP0FJ7K744
- EC Number
- 201-994-0
- Nikkaji
- J3.916K
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 234
실험 및 물리화학적 성질
LogP
Log Kow = 3.66
3.46
Color/Form
ORTHORHOMBIC NEEDLES FROM BENZENE AND PETROLEUM ETHER
COLORLESS NEEDLES
Solubility
SOL IN MOST ORG SOLVENTS WITHOUT FLUORESCENCE
SOL IN ACETONE, HOT BENZENE, CONCN SULFURIC ACID, HOT DIL ALKALI
Other Experimental Properties
ANY FLUORESCENCE PRESENT IS DUE TO ANTHRANOL
ADDITION CMPD WITH 4 MOLECULES DESOXYCHOLIC ACID, C110-H170-O17, MP 179 °C
EQUIL IN ABSOLUTE ALCOHOL: 89% ANTHRONE; 11% ANTHRANOL; TENDENCY TO CHANGE TO ANTHRAQUINONE
물리화학적 성질
- 녹는점
- 154 · 154-157 °C (lit.)
- 끓는 점
- 721 °C · 721 °C
- 밀도
- 1.055 · 1.0550 (rough estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 불용성
- 물리적 상태
- 가루
- 색상
- 노란색
- 수용성
- 불용성
- Merck
- 14 · 14,691
- BRN
- 1910173 · 1910173
- Henry's Law Constant
- 1.2 · 1.2×101 mol/(m3Pa) at 25℃, HSDB (2015)
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다. 타기 쉬운.
- 주요 응용
- 진단 검사 제조혈액학조직학
- InChI
- 1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
- InChIKey
- RJGDLRCDCYRQOQ-UHFFFAOYSA-N
- SMILES
- O=C1c2ccccc2Cc3ccccc13
- NIST
- Anthrone(90-44-8)
- EPA
- 9 · 9(10H)-Anthracenone (90-44-8)
화학적 성질
off-white to light yellow crystals
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 3.9% (2 of 51) of reports.
Warning
H315 (96.1%): 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 9(10H)-Anthracenone
9(10H)-Anthracenone: Does not have an individual approval but may be used under an appropriate group standard
안전 및 보호
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 2300(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that anthrone will have only slight mobility in soil(SRC). Biodegradation of anthrone is expected based on limited data and may be a major fate process for this compound in soil(SRC). A mixed bacterial population, isolated from a hydrocarbon-polluted creek, degraded 40% of anthrone to traces of anthrone and to anthraquinone in 30% yield(4). Anthrone's estimated values for vapor pressure(5) and Henry's Law constant(6,SRC) indicate that volatilization from dry and moist soil surfaces is not likely to be a major fate process for this compound(SRC).
AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 2300(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that anthrone should adsorb to sediment and suspended solids(SRC). Anthrone may volatilize slowly from water surfaces based on an estimated Henry's Law constant of 7.9X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated half-lives for a model river and model lake are 65 and 480 days, respectively(3,SRC). An estimated BCF value of 360(3,SRC), from a measured log Kow(2), suggests that anthrone will bioconcentrate in aquatic organisms(SRC), according to a recommended classification scheme(5).
ATMOSPHERIC FATE: According to a suggested classification scheme(1), an estimated vapor pressure of 1.8X10-5 mm Hg at 25 °C(2,SRC) indicates that anthrone will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase anthrone is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 40 hours(3,SRC). Particulate-phase anthrone may be physically removed from the air by dry deposition(SRC).
Effluent Concentrations
Several unspecified isomers of anthrone were detected in chlorinated coal-tar leachate at unreported concentrations(1). A heavy-duty diesel exhaust particulate sample, NBS SRM 1650, contained anthrone at unreported concentrations(2). Diesel emission particulates, collected from a Volkswagen Rabbit contained anthrone(3). Fine particle emissions from the combined exhaust of a vented natural gas-fired residential space heater plus a water heater contained 21.4 pg/kJ anthrone(4).
Soil Adsorption/Mobility
The Koc of anthrone is estimated as approximately 2300(SRC), using a measured log Kow of 3.66(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that anthrone has only slight mobility in soil(SRC).
Sediment/Soil Concentrations
Superficial marine sediments of Cortiou Creek, in the sewage area of Marseilles, France, are contaminated with anthrone at concentrations ranging from non-detectable to 300 ng/g (9 of 10 sites had measurable quantities of anthrone; detection limit not given)(1).
Environmental Bioconcentration
An estimated BCF value of 360 was calculated for anthrone(SRC), using a measured log Kow of 3.66(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms will be an important fate process(SRC).
Volatilization from Water/Soil
The Henry's Law constant for anthrone is estimated as 7.9X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that anthrone will slowly volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 65 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 480 days(2,SRC). Anthrone's values for vapor pressure(3) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil surfaces is not likely to be a major fate process for this compound(SRC).
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of anthrone with photochemically produced hydroxyl radicals has been estimated as 9.8X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 40 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB8925500
- 독성
- mmo-sat 60 mg/plate MUREAV 157,149,85
- HS 번호
- 29143990
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- 기존화학 물질
- KE-01829
- F 고인화성물질
- 8
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 90-44-8(Hazardous Substances Data)
화학 및 산업
약리 정보
용도 및 제조
Uses
Used in the colorimetric determination of sugar and animal starch in body fluids, as a general reagent for carbohydrates, in the determination of animal starch in liver tissue, and in organic synthesis; [HSDB]
IN COLORIMETRIC DETERMINATION OF SUGAR AND ANIMAL STARCH IN BODY FLUIDS; IN ORG SYNTHESIS
GENERAL REAGENT FOR CARBOHYDRATES; DETERMINATION OF ANIMAL STARCH IN LIVER TISSUE
Derivatives: melitracen
응용 분야
용도Anthrone is a tricyclic aromatic ketone and related compound of anthracene. Anthrone is used as a reagent in the colorometric determination of carbohydrates.
일반 설명Anthrone has the ability to reduce aldehyde containing reducing sugars such as streptose and N-acetyl glucosamine present in streptomycin, into acids. It develops a red- violet color. Therefore, it is used to determine streptomycin quantitatively. Anthrone has been used to detect carbohydrate containing lipids and to measure sugar content such as sucrose and trehalose in the liquid medium.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9.
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