Grundinformationen
- Standard-SMILES
O=C(O)c1c2ccccc2cc2ccccc12- InChIKey
XGWFJBFNAQHLEF-UHFFFAOYSA-N- Summenformel
- C15H10O2
- Durchschnittliche Molmasse
- 222,24 g/mol
- Monoisotopische Masse
- 222,06807956
Namen und Bezeichner
- Bevorzugter Name
- 9-Anthracenecarboxylic acid
- IUPAC
- anthracene-9-carboxylic acid
- Lokaler Name
- Anthracen-9-carbonsure
- Englischer Name
- 9-Anthracenecarboxylic acid
- Summenformel
- C15H10O2
- Molmasse
- 222.24
Namen und Synonyme
9-Anthracenecarboxylic acid723-62-69-Anthroic acidANCA9-CarboxyanthraceneAnthracene-10-carboxylic acidDTXSID70494277VK69492FVNSC-151909DTXCID6029387CHEBI:345079-anthracene carboxylic acid
Weitere Namen anzeigen
AnthraAKOS MSC-01349-anthroicaci9-Anthroate acidMS-ANTHROIC ACID
9-AC cpd9-ACARefChem:107758211-964-9anthracene-9-carboxylic acid9-ACMFCD00001257Spectrum4_000875
Datenbank-Bezeichner
- CAS
723-62-6- PubChem CID
- 2201
- DTXSID
DTXSID7049427- ChEMBL
CHEMBL1513985- ChEBI
CHEBI:34507- UNII
- 7VK69492FV
- EC Number
- 211-964-9
- Nikkaji
- J79.927K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 277
Experimentelle und physikochemische Eigenschaften
Vapor Pressure0.00000022 [mmHg]
Physical DescriptionYellow powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 213 · 213-217 °C (lit.)
- Siedepunkt
- 323.41 °C · 323.41°C (rough estimate)
- Dichte
- 1.1404 · 1.1404 (rough estimate)
- Brechungsindex
- 1.66 · 1.6600 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 2 O: · H2O: soluble
- Aggregatzustand
- Solid
- pka
- 1 · pK1: 3.65 (25°C)
- Farbe
- Yellow
- Wasserlöslichkeit
- insoluble
- 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
- CAS Datenbank
- 723 · 723-62-6(CAS DataBase Reference)
- NIST chemische Informationen
- 9 · 9-Anthroic acid(723-62-6)
- EPA chemische Informationen
- 9 · 9-Anthracenecarboxylic acid (723-62-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Regulatorische Informationen
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
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- RTECS-Nr.
- CB8764000
- risk_code
- 36/37/38-20/21/22
- Toxizität
- pic-esc 127 mg/well MUREAV 260,349,91
- hazard_code
- Xi,C,Xn
- hazard_note
- Corrosive
- safety_code
- 37/39-26-36-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites9-Anthracenecarboxylic acid is a known human metabolite of 9-anthraldehyde.
Verwendung und Herstellung
UsesChloride channel blocker. [ChemIDplus]
General Manufacturing Information9-Anthracenecarboxylic acid: ACTIVE
Anwendungen
VerwendenAnthracene-9-carboxylic acid is a Cl- transport inhibitor with a moderate to strong inhibitory action on PKA activated cardiac IcI.
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Ergänzende Hinweise
DefinitionChEBI: An anthroic acid carrying the carboxy substituent at position 9.
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