2,3,5-Trimethylphenol

HCID 12769CAS 697-82-5

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Grundinformationen

Standard-SMILES: Cc1cc(C)c(C)c(O)c1
InChIKey: OGRAOKJKVGDSFR-UHFFFAOYSA-N
Summenformel: C9H12O
Durchschnittliche Molmasse: 136,19 g/mol
Monoisotopische Masse: 136,088815

Namen und Bezeichner

Bevorzugter Name: 2,3,5-Trimethylphenol
IUPAC: 2,3,5-trimethylphenol
Englischer Name: 2,3,5-Trimethylphenol
Summenformel: C9H12O
Molmasse: 136.19098

Namen und Synonyme

2,3,5-TRIMETHYLPHENOL697-82-5IsopseudocumenolPhenol, 2,3,5-trimethyl-1-Hydroxy-2,3,5-trimethylbenzene6-HYDROXYPSEUDOCUMENEDTXSID3047184Phenol, 2,3,5(or 3,4,5)-trimethyl-1S1061ZBQ1NSC 5296NSC-5296EINECS 211-806-9

Weitere Namen anzeigen

DTXCID1027184CHEBI:38570METACRESOL IMPURITY M [EP IMPURITY]METACRESOL IMPURITY M (EP IMPURITY)RefChem:441843Phenol, 2,3,5trimethyl1Hydroxy2,3,5trimethylbenzene211-806-9

Datenbank-Bezeichner

CAS: 697-82-5、70969-66-3
PubChem CID: 12769
DTXSID: DTXSID3047184
ChEMBL: CHEMBL3182604
ChEBI: CHEBI:38570
UNII: 1S1061ZBQ1
EC Number: 211-806-9
Nikkaji: J43.368C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 111

Experimentelle und physikochemische Eigenschaften

Physical DescriptionBeige fibers or powder; [Alfa Aesar MSDS]

Kovats Retention Index · 3 Einträge

1235；1235；1236；1246；1260；1278；1247；1260；1242

1276.1；1277.2；1279.7；1276.1；1275；1296；1275.6；1267.5；1273；1275；214.7；217.22

2228；2211；2248

Physikochemische Eigenschaften

Schmelzpunkt: 93.5 °C · 93.5 °C
Siedepunkt: 230.5 °C · 230.5 °C
Dichte: 0.996 · 0.996±0.06 g/cm3(Predicted)
pka: 10.53 · 10.53±0.15(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (37.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (62.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (62.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (57.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 157 reports by companies from 12 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 Information · 3 Einträge

Chemical: Phenol, 2,3,5-trimethyl-

Status: Active Update: 26-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19015；Status: Active Update: 26-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/31966

2,3,5-Trimethylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Corr. 1C (37.6%)；Skin Irrit. 2 (62.4%)；Eye Irrit. 2 (62.4%)；STOT SE 3 (57.3%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.