기본 정보
- 표준 SMILES
c1ccc2cc3cc4ccccc4cc3cc2c1- InChIKey
IFLREYGFSNHWGE-UHFFFAOYSA-N- 분자식
- C18H12
- 평균 분자량
- 228.3 g/mol
- 단동위원소 질량
- 228.09390038
이름 및 식별자
- 우선 이름
- Naphthacene
- IUPAC
- tetracene
- 현지명
- 나프타센
- 영어명
- NAPHTHACENE
- 분자식
- C18H12
- 분자량
- 228.29
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
92-24-0- PubChem CID
- 7080
- DTXSID
DTXSID4059045- ChEMBL
CHEMBL1797272- ChEBI
CHEBI:32600- UNII
- QYJ5Z6712R
- EC Number
- 202-138-9
- Nikkaji
- J1.536.811J、J4.651E
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 236
실험 및 물리화학적 성질
Kovats Retention Index
2395;2425;2436;2386;405.7;403.9;405;403.9
2426;2425;403.5;403.15;402.86;407.3;401.28;403.52;403.51;403.7;403.89;408.3;408.3
물리화학적 성질
- 녹는점
- 300 °C · >300 °C(lit.)
- 끓는 점
- 305.1 °C · 305.1°C (rough estimate)
- 밀도
- 1.35 · 1.35
- 굴절률
- 1.55 · 1.5500 (estimate)
- 물리적 상태
- 결정성 분말
- 색상
- 오렌지 레드
- 수용성
- 1.507 ug/L · 1.507ug/L(25℃)
- Merck
- 14 · 14,6369
- BRN
- 1909299 · 1909299
- Henry's Law Constant
- 2 · 2.0×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- InChI
- InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H
- InChIKey
- IFLREYGFSNHWGE-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=C3C(=C2)C=C2C(C=CC=C2)=C3)=CC=C1
- EPA
- Naphthacene (92-24-0)
화학적 성질
orange powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H400 (80%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (80%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
독성 정보
Toxicity Summary
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)
규제 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- QI7605000
- ridadr
- UN 3077 9/PG 3
- HS 번호
- 29029090
- risk_code
- 40-50/53
- hazard_code
- Xn,N
- safety_code
- 45-36/37-61-60-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites
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
Present in coal tar and contaminates commercial anthracene; [Merck Index] Used in organic synthesis; [Hawley]
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
일반 설명Benz[b]anthracene is an ethylnylated acene that is a conducting polymer, which can be used as a donor material. It has a high photoluminescence and quantum yield that makes it a promising candidate in the development of single crystal electronic material.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement.
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