4-Hydroxy-3,5-dimethylbenzoic acid

HCID 138387CAS 4919-37-3

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Grundinformationen

Standard-SMILES: Cc1cc(C(=O)O)cc(C)c1O
InChIKey: OMNHTTWQSSUZHO-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3,5-dimethylbenzoic acid
IUPAC: 4-hydroxy-3,5-dimethylbenzoic acid
Englischer Name: 4-Hydroxy-3,5-dimethylbenzoic acid
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

4-Hydroxy-3,5-dimethylbenzoic acid4919-37-3DTXSID20197704OMNHTTWQSSUZHO-UHFFFAOYSA-NSC 68319RefChem:99177DTXCID40120195680-013-1InChI=1/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)OMNHTTWQSSUZHO-UHFFFAOYSA-N3,5-Dimethyl-4-hydroxybenzoic acidBenzoic acid, 4-hydroxy-3,5-dimethyl-

Weitere Namen anzeigen

RARECHEM AL BO 08682,6-DiMethyl-4-carboxyphenol4-Hydroxy-3,5-Dimethylbenzoic4-hydroxy-3,5-dimethylbenzoate4-Hydroxy-3,5-dimethylbenzoicaci4-Hydroxy-3,5-dimethylbenzoicAcid>Benzoic acid, 4-hydroxy-3,5-dimethyl-4-Hydroxy-3,5-dimethylbenzoic acid,98%

MFCD000165364-hydroxy-3,5-dimethyl-benzoic acid3.5-dimethyl-4-hydroxybenzoic acidCL8058DS-12602SY048466EN300-2581972,6-Dimethyl-4-carboxyphenol; 3,5-Dimethyl-4-hydroxybenzoic Acid; 4-Hydroxy-3,5-dimethylbenzoic Acid; NSC 68319

Datenbank-Bezeichner

CAS: 4919-37-3
PubChem CID: 138387
DTXSID: DTXSID20197704
EC Number: 680-013-1、928-921-1
Nikkaji: J410.615F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 221 · 221-226 °C
Siedepunkt: 254.38 °C · 254.38°C (rough estimate)
Dichte: 1.1708 · 1.1708 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol.
pka: 4.71 · 4.71±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to light pink or light beige
BRN: 2576289 · 2576289
CAS Datenbank: 4919 · 4919-37-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Dimethyl-4-hydroxybenzoic acid(4919-37-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 4 reports by companies from 1 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

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (100%)；STOT SE 3 (33.3%)

Sicherheitsdaten

hs_code: 29182900
RTECS-Nr.: DG8997500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-hydroxy-3,5-dimethylbenzoic acid is widely used as a reagent for potent TTR amyloidogenesis inhibitors. It plays an important role as an intermediate in agrochemicals and dyestuffs. It is also used in the preparation of mexiletine derivatives.