4-(Hydroxymethyl)benzoic acid

HCID 76360CAS 3006-96-0

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(CO)cc1
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Namen und Bezeichner

Bevorzugter Name: 4-(Hydroxymethyl)benzoic acid
IUPAC: 4-(hydroxymethyl)benzoic acid
Englischer Name: 4-(Hydroxymethyl)benzoic acid
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

4-(Hydroxymethyl)benzoic acid3006-96-0Benzoic acid, 4-(hydroxymethyl)-UNII-9Z28L8STHD9Z28L8STHDp-(hydroxymethyl)benzoic acidP-CARBOXYBENZYL ALCOHOLDTXSID40184111.ALPHA.-HYDROXY-P-TOLUIC ACIDRefChem:97475DTXCID50106602ALPHA-HYDROXY-P-TOLUIC ACID

Weitere Namen anzeigen

HMBA4-Hydroxythylbenzoic acid4-(hydroxymethyl)benzoatehb linkerHMBA NovabiochemRARECHEM AL BO 1443Eprosartan USP RC ECarbadox Impurity 3

628-233-94-HYDROXYMETHYLBENZOIC ACIDHMBA Linker96937-45-0MFCD000175984-hydroxymethyl-benzoic acid4-(hydroxymethyl)-benzoic acidBenzoic acid, 4-hydroxymethyl-

Datenbank-Bezeichner

CAS: 3006-96-0
PubChem CID: 76360
DTXSID: DTXSID40184111
ChEMBL: CHEMBL4636837
UNII: 9Z28L8STHD
EC Number: 628-233-9
Nikkaji: J256.581A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Experimentelle und physikochemische Eigenschaften

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP0.92

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-185 °C (lit.)
Siedepunkt: 140 · 140-150 °C(Press: 9 Torr)
Dichte: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
pka: 4.16 · 4.16±0.10(Predicted)
Aggregatzustand: Coarse Fibers
Farbe: White
BRN: 2690023 · 2690023
InChI: InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CO)C=C1
LogP: 0.93 · 0.930
CAS Datenbank: 3006 · 3006-96-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Anwendungen

Verwenden4-(Hydroxymethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive age nt.