4-Isopropoxybenzoesure

4-Isopropoxybenzoic acid

HCID 72972CAS 13205-46-4

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Grundinformationen

Standard-SMILES: CC(C)Oc1ccc(C(=O)O)cc1
InChIKey: ZVERWTXKKWSSHH-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: 4-Isopropoxybenzoic acid
IUPAC: 4-propan-2-yloxybenzoic acid
Lokaler Name: 4-Isopropoxybenzoesure
Englischer Name: 4-Isopropoxybenzoic acid
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

4-Isopropoxybenzoic acidBenzoic acid, 4-(1-methylethoxy)-EINECS 236-169-4AI3-12104DTXSID20157323NSC 16646RefChem:524317DTXCID3079814236-169-413205-46-44-(propan-2-yloxy)benzoic acid4-propan-2-yloxybenzoic acid

Weitere Namen anzeigen

NSC 83240AKOS BB-8630AKOS BBB/275AKOS B000069Fustic extractASISCHEM T31128AKOS BBS-00002792RARECHEM AL BE 0294Baquiloprim Impurity 2

MFCD000443184-Isopropoxy-benzoic acidEnamine_0042384-isopropoxylbenzoic acid4-iso-propoxybenzoic acidSCHEMBL503642MLS0007378084-Isopropoxybenzoic acid, 99%

Datenbank-Bezeichner

CAS: 13205-46-4
PubChem CID: 72972
DTXSID: DTXSID20157323
ChEMBL: CHEMBL1490033
EC Number: 236-169-4
Nikkaji: J213.746A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 164 · 164-167 °C (lit.)
Siedepunkt: 297 ℃ · 297℃
Dichte: 1.13 · 1.130
Brechungsindex: 1.516 · 1.5160 (estimate)
Flammpunkt: 116 ℃ · 116℃
storage temp.: 30 °C · Store below +30°C.
pka: 1 · pK1:4.68 (20°C)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: Insoluble in water.
InChI: 1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey: ZVERWTXKKWSSHH-UHFFFAOYSA-N
SMILES: CC(C)Oc1ccc(cc1)C(O)=O
CAS Datenbank: 13205 · 13205-46-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 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.

Gefahrenhinweise

Regulatory InformationBenzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

Regulatorische Informationen

Regulatory InformationBenzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4-Isopropoxybenzoic acid is used to prepare 5-(4-isopropoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine by reacting with N-phenylhydrazinecarbothioamide in the presence of phosphorusoxychloride.