기본 정보
- 표준 SMILES
O=C(O)c1c2ccccc2cc2ccccc12- InChIKey
XGWFJBFNAQHLEF-UHFFFAOYSA-N- 분자식
- C15H10O2
- 평균 분자량
- 222.24 g/mol
- 단동위원소 질량
- 222.06807956
이름 및 식별자
- 우선 이름
- 9-Anthracenecarboxylic acid
- IUPAC
- anthracene-9-carboxylic acid
- 영어명
- 9-Anthracenecarboxylic acid
- 분자식
- C15H10O2
- 분자량
- 222.24
이름 및 동의어
9-Anthracenecarboxylic acid723-62-69-Anthroic acidANCA9-CarboxyanthraceneAnthracene-10-carboxylic acidDTXSID70494277VK69492FVNSC-151909DTXCID6029387CHEBI:345079-anthracene carboxylic acid
이름 더 보기
AnthraAKOS MSC-01349-anthroicaci9-Anthroate acidMS-ANTHROIC ACID
9-AC cpd9-ACARefChem:107758211-964-9anthracene-9-carboxylic acid9-ACMFCD00001257Spectrum4_000875
데이터베이스 식별자
- CAS
723-62-6- PubChem CID
- 2201
- DTXSID
DTXSID7049427- ChEMBL
CHEMBL1513985- ChEBI
CHEBI:34507- UNII
- 7VK69492FV
- EC Number
- 211-964-9
- Nikkaji
- J79.927K
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 277
실험 및 물리화학적 성질
Vapor Pressure0.00000022 [mmHg]
Physical DescriptionYellow powder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 213 · 213-217 °C (lit.)
- 끓는 점
- 323.41 °C · 323.41°C (rough estimate)
- 밀도
- 1.1404 · 1.1404 (rough estimate)
- 굴절률
- 1.66 · 1.6600 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 2 O: · H2O: 용해성
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1 · pK1: 3.65 (25°C)
- 색상
- 노란색
- 수용성
- 불용성
- BRN
- 1875336 · 1875336
- InChI
- 1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
- InChIKey
- XGWFJBFNAQHLEF-UHFFFAOYSA-N
- SMILES
- OC(=O)c1c2ccccc2cc3ccccc13
- NIST
- 9 · 9-Anthroic acid(723-62-6)
- EPA
- 9 · 9-Anthracenecarboxylic acid (723-62-6)
화학적 성질
yellow powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 30% (3 of 10) of reports.
Danger
H301 (10%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 10 reports by companies.；There are 4 notifications provided by 7 of 10 reports by companies with hazard statement code(s).；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
Regulatory Information
Chemical: 9-Anthracenecarboxylic acid
Status: Active Update: 25-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29953
9-Anthracenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 750 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesAcute Tox. 3 (10%)；Skin Irrit. 2 (60%)；Eye Irrit. 2 (60%)；STOT SE 3 (50%)
규제 정보
Regulatory Information
Chemical: 9-Anthracenecarboxylic acid
Status: Active Update: 25-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29953
9-Anthracenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB8764000
- 독성
- pic-esc 127 mg/well MUREAV 260,349,91
- HS 번호
- 29163900
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,C,Xn
- safety_code
- 37/39-26-36-24/25
- 위험 참고 사항
- Corrosive
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites9-Anthracenecarboxylic acid is a known human metabolite of 9-anthraldehyde.
용도 및 제조
UsesChloride channel blocker. [ChemIDplus]
General Manufacturing Information9-Anthracenecarboxylic acid: ACTIVE
응용 분야
용도Anthracene-9-carboxylic acid is a Cl- transport inhibitor with a moderate to strong inhibitory action on PKA activated cardiac IcI.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: An anthroic acid carrying the carboxy substituent at position 9.
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