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Picene

HCID 9162
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
213-46-7
표준 SMILES
c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21
InChIKey
GBROPGWFBFCKAG-UHFFFAOYSA-N
분자식
C22H14
평균 분자량
278.3 g/mol
단동위원소 질량
278.10955045

개요

Picene is an ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.

이름 및 식별자

우선 이름
Picene
IUPAC
picene
영어명
Picene
분자식
C22H14
분자량
278.35

이름 및 동의어

PICENE213-46-73,4-BenzchrysenePyceneBenzo(a)chryseneBenzo[a]chrysene1,2:7,8-DibenzophenanthreneDibenzo(a,i)phenanthrene1,2,7,8-Dibenzphenanthrenebeta,beta-BinaphthyleneetheneDTXSID8073895F70R8ZBR7T
이름 더 보기
99.9%)>Picene Picene (purity)Picene in Toluene39453, Picene (purity)
NSC-406006Dibenzo[a,i]phenanthreneCHEBI:33090RefChem:174136DTXCID7036458205-918-7MFCD002158571,7,8-Dibenzphenanthrene

데이터베이스 식별자

CAS
213-46-7
PubChem CID
9162
DTXSID
DTXSID8073895
ChEBI
CHEBI:33090
UNII
F70R8ZBR7T
EC Number
205-918-7
Nikkaji
J31.840J

물성

구조 계산 물성

XLogP
7
극성 표면적
0 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
0
회전 가능 결합 수
0
무거운 원자 수
22
형식 전하
0
복잡도
361

실험 및 물리화학적 성질

PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
SpringerMaterials PropertiesAngular frequency
LogP7.11
Physical DescriptionFluorescent solid; [Merck Index] Tan crystalline solid; [AccuStandard MSDS]

물리화학적 성질

녹는점
366 · 366-367°
끓는 점
518 · bp 518-520°
밀도
1.1489 · 1.1489 (estimate)
굴절률
1.812 · 1.8120 (estimate)
저장 조건
2 · 2-8°C
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체
색상
흰색에서 베이트 베이지까지
수용성
2.5 ug/L · 2.5ug/L(27℃)
Merck
14 · 14,7396
Henry's Law Constant
6.2 · 6.2×100 mol/(m3Pa) at 25℃, Hilal et al. (2008)
주요 응용
환경의약품(소분자)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 18.8% (3 of 16) of reports.

Warning

H371 (81.2%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]

P260, P264, P270, P308+P316, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 16 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesSTOT SE 2 (81.2%)

독성 정보

TreatmentThere is no know antidote for PAHs. Exposure is usually handled with symptomatic treatment. (L10)
Health EffectsPAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system. (L10)
Exposure RoutesOral (L10) ; inhalation (L10)
Toxicity Summary · 1건

The ability of PAH's to bind to blood proteins such as albumin allows them to be transported throughout the body. Many PAH's induce the expression of cytochrome P450 enzymes, especially CYP1A1, CYP1A2, and CYP1B1, by binding to the aryl hydrocarbon receptor or glycine N-methyltransferase protein. These enzymes metabolize PAH's into their toxic intermediates. The reactive metabolites of PAHs (epoxide intermediates, dihydrodiols, phenols, quinones, and their various combinations) covalently bind to DNA and other cellular macromolecules, initiating mutagenesis and carcinogenesis. (L10, L23, A27, A32)

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

PAH metabolism occurs in all tissues, usually by cytochrome P-450 and its associated enzymes. PAHs are metabolized into reactive intermediates, which include epoxide intermediates, dihydrodiols, phenols, quinones, and their various combinations. The phenols, quinones, and dihydrodiols can all be conjugated to glucuronides and sulfate esters; the quinones also form glutathione conjugates. (L10)

용도 및 제조

Uses · 2건

Present in tar oils from soft coal; [Merck Index] Component of coal combustion emissions; [IARC]

PAHs are released into the environment via the combustion of fossil fuels, coke oven emissions and vehicle exhausts, as well as naturally from forest fires and vocanic eruptions. PAHs from these sources may contaminate nearly water systems. They are also found in coal tar and charbroiled food. (L10)

응용 분야 · 1건

개요Picene, a polycyclic aromatic hydrocarbon (PAH) of environmental relevance has recently been predicted to be carcinogenic, based on quantum mechanical calculation, although in several animal studies no carcinogenicity could be detected. Picene, a hydrocarbon found in the pitchy residue obtained in the distillation of peat-tar and of petroleum. This is distilled to dryness and the distillate repeatedly recrystallized from cymene It may be synthetically prepared by the action of anhydrous aluminium chloride on a mixture of naphthalene and ethylene dibromide, or by distilling α-dinaphthostilbene. It crystallizes in large colourless plates wi hich possess a blue fluorescence It is soluble in concentrated sulphuric acid with a green colour. Chromic acid in glacial acetic acid solution oxidizes it to picene-quinone, picene-quinone carboxylic acid, and finally to phthalic acid. When heated with hy driodic acid and phosphorus it forms hydrides of composition C22H34 and C22H36.

공급사41 곳

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화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
InChI
1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H
InChIKey
GBROPGWFBFCKAG-UHFFFAOYSA-N
SMILES
c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc34
EPA
Picene (213-46-7)
Absorption
285 nm · λmax285 nm in DCM (lit.)
Signs and SymptomsAcute exposure to PAHs causes irritation and inflammation of the skin and lung tissue. (A10)
Carcinogen Classification · 6건

Picene

Group 3: Not classifiable as to its carcinogenicity to humans

Volume 92: (2010) Some Non-heterocyclic Polycyclic Aromatic Hydrocarbons and Some Related Exposures

2010

2005

3, not classifiable as to its carcinogenicity to humans. (L135)

안전 데이터

wgk
WGK 3
rtecs
TJ3700000
ridadr
2811
HS 번호
2902.90.9000
포장분류
III
위험 등급
6.1(b)
Hazard Classifications
Carc. 2
스토리지 클래스
11 - Combustible Solids
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추가 설명

정의ChEBI: An ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.