3,5-Dihydroxy-4-methylbenzoic Acid

HCID 2748045

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Grundinformationen

CAS: 28026-96-2
Standard-SMILES: Cc1c(O)cc(C(=O)O)cc1O
InChIKey: KMRRXSZDSGYLCD-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Namen und Bezeichner

Bevorzugter Name: 3,5-Dihydroxy-4-methylbenzoic Acid
IUPAC: 3,5-dihydroxy-4-methylbenzoic acid
Englischer Name: 3,5-Dihydroxy-4-methylbenzoic acid
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

3,5-Dihydroxy-4-methylbenzoic acid28026-96-2DTXSID90372708RefChem:486868DTXCID40323740608-159-3MFCD000025143,5-Dihydroxy-4-methylbenzoicacid3,5-DIHYDROXY-P-TOLUIC ACIDBenzoic acid, 3,5-dihydroxy-4-methyl-4-METHYL-3,5-DIHYDROXY BENZOIC ACID3,5-dihydroxy-4-methyl-benzoic Acid

Weitere Namen anzeigen

Dihydroxy methylbenzoic acid3,5-dihydroxy-4-methylbenzoateDIHYDROXY-4-METHYLBENZOIC ACID,3,5-3,5-Dihydroxy-p-toluic acid (COOH=1)DIHYDROXY-4-METHYLBENZOIC ACID,3,5-(RG)3,5-Dihydroxy-4-Methyl Benzoic Acid 4-Methyl-3,5-Dihydroxy Benzoic Acid

SCHEMBL19197484-Methyl-3,5-dihydroxybenzoic acid3,5-Dihydroxy-4-methylborb1684869KMRRXSZDSGYLCD-UHFFFAOYSA-N3,5-dihydroxy4-methylbenzoic acidSBB063984TN1239

Datenbank-Bezeichner

CAS: 28026-96-2
PubChem CID: 2748045
DTXSID: DTXSID90372708
EC Number: 608-159-3
Nikkaji: J267.240E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 77,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 168

Physikochemische Eigenschaften

Schmelzpunkt: 267 · 267-268 C
Siedepunkt: 422.2 · 422.2±15.0 °C(Predicted)
Dichte: 1.46 · 1.460±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.13 · 4.13±0.10(Predicted)
Farbe: White to Light yellow
LogP: 1.58 · 1.580 (est)
CAS Datenbank: 28026 · 28026-96-2(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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.