4-Butoxyphenylessigsure

Acetic acid, (p-butoxyphenyl)-

HCID 78304CAS 4547-57-3

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Grundinformationen

Standard-SMILES: CCCCOc1ccc(CC(=O)O)cc1
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
Summenformel: C12H16O3
Durchschnittliche Molmasse: 208,25 g/mol
Monoisotopische Masse: 208,10994437

Namen und Bezeichner

Bevorzugter Name: Acetic acid, (p-butoxyphenyl)-
IUPAC: 2-(4-butoxyphenyl)acetic acid
Lokaler Name: 4-Butoxyphenylessigsure
Englischer Name: 4-n-Butoxyphenylacetic acid
Summenformel: C12H16O3
Molmasse: 208.25

Namen und Synonyme

4547-57-34-Butoxyphenylacetic acid4-n-Butoxyphenylacetic acidBenzeneacetic acid, 4-butoxy-Acetic acid, (p-butoxyphenyl)-p-Butoxyphenylacetic acid4-Butoxybenzeneacetic acid(p-Butoxyphenyl)acetic acidEINECS 224-904-1BRN 11055345P55RDR58CDTXSID00196518

Weitere Namen anzeigen

RARECHEM AL BO 0483TIMTEC-BB SBB007692Bufexamac impurity ABufexamac EP Impurity AButoxyphenyl acetic acidBufexamac impurity A CRS4-butoxybenzeneaceticacid

4-N-BUTOXYBENZENEACETIC ACIDBENZENEACETIC ACID, P-BUTOXY-ACETIC ACID, (4-BUTOXYPHENYL)-RefChem:552009DTXCID40119009Benzeneacetic acid, 4-butoxy-(9CI)224-904-12-(4-butoxyphenyl)acetic acid

Datenbank-Bezeichner

CAS: 4547-57-3
PubChem CID: 78304
DTXSID: DTXSID00196518
UNII: 5P55RDR58C
EC Number: 224-904-1
Nikkaji: J27.556E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 15
Formalladung: 0
Komplexität: 183

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-88 °C
Siedepunkt: 86 · 86-87 °C(Press: 1 Torr)
Dichte: 1.093 · 1.093±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.45 · 4.45±0.10(Predicted)
Farbe: White to Light yellow
BRN: 1105534 · 1105534
InChI: 1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(CC(O)=O)cc1
CAS Datenbank: 4547 · 4547-57-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): 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, 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 46 reports by companies from 6 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.