3-Hydroxy-2-methylbenzoic Acid

HCID 252023CAS 603-80-5

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Grundinformationen

Standard-SMILES: Cc1c(O)cccc1C(=O)O
InChIKey: RIERSGULWXEJKL-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734411

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-2-methylbenzoic Acid
IUPAC: 3-hydroxy-2-methylbenzoic acid
Englischer Name: 3-Hydroxy-2-methylbenzoic acid
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

3-Hydroxy-2-methylbenzoic AcidDTXSID50291103RefChem:502336DTXCID80242249629-955-7603-80-53-Hydroxy-o-toluic Acid3-Hydroxy-2-methyl benzoic acid2-Methyl-3-hydroxybenzoic acid3,2-Cresotic acidBenzoic acid, 3-hydroxy-2-methyl-MFCD00671541

Weitere Namen anzeigen

HMBANSC 73133Hydroxytoluicacid,98%3-HYDROXY-2-TOLUIC ACID2-Methyl-3-Hydroxybenzoic3-Hydroxy-2-methylbenzoicaci2-Methyl-3-hydroxybenzoicacid

3-Hydroxy-2-Methyl-Benzoic AcidNSC-731333-Hydroxy-2-methylbenzoicacidKresolsaure3,2-Cresotic Acid; 2-Methyl-3-hydroxybenzoic Acid; NSC 73133;NSC73133PF0BVN4R6FAM5

Datenbank-Bezeichner

CAS: 603-80-5
PubChem CID: 252023
DTXSID: DTXSID50291103
UNII: BVN4R6FAM5
EC Number: 629-955-7
Nikkaji: J95.429B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-148°C
Siedepunkt: 336.6 · 336.6±30.0 °C(Predicted)
Dichte: 1.304 · 1.304±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.83 · 3.83±0.10(Predicted)
Farbe: Light Yellow
BRN: 2613791 · 2613791
InChI: InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)
InChIKey: RIERSGULWXEJKL-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(O)=C1C
CAS Datenbank: 603 · 603-80-5(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 (15.2%): 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 46 reports by companies from 5 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.