Grundinformationen
- Standard-SMILES
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1- InChIKey
APIUMVXKBCYBSC-UHFFFAOYSA-N- Summenformel
- C24H24O3
- Durchschnittliche Molmasse
- 360,4 g/mol
- Monoisotopische Masse
- 360,17254462
Namen und Bezeichner
- Bevorzugter Name
- 158938-08-0 4-N-Pentoxyterphenyl-carbonic acid
- IUPAC
- 4-[4-(4-pentoxyphenyl)phenyl]benzoic acid
- Englischer Name
- [1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)-
- Summenformel
- C24H24O3
- Molmasse
- 360.45
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
158938-08-0- PubChem CID
- 9798987
- EC Number
- 691-410-4
- Nikkaji
- J1.875.395B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,4
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 425
Physikochemische Eigenschaften
- Siedepunkt
- 557.9 · 557.9±43.0 °C(Predicted)
- Dichte
- 1.117 · 1.117
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.23 · 4.23±0.10(Predicted)
- InChI
- InChI=1S/C24H24O3/c1-2-3-4-17-27-23-15-13-21(14-16-23)19-7-5-18(6-8-19)20-9-11-22(12-10-20)24(25)26/h5-16H,2-4,17H2,1H3,(H,25,26)
- InChIKey
- APIUMVXKBCYBSC-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(C3=CC=C(OCCCCC)C=C3)C=C2)=CC=C(C(O)=O)C=C1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 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
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315
Chemie und Industrie
Anwendungen
Verwenden4''''-(Pentyloxy)-[1,1'':4'',1''''-terphenyl]-4-carboxylic Acid is an intermediate used in the synthesis of Anidulafungin (A673000) which is a semisynthetic echinocandin that inhibits glucan synthase, an enzyme important in the formation of (1→3)-β-D-glucan, a major fungal cell wall component, and thus is used as antifungal drug.
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