1,4-Dihydro-2-methylbenzoic acid

HCID 564581CAS 55886-48-1

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Grundinformationen

Standard-SMILES: CC1=CCC=CC1C(=O)O
InChIKey: GYUSHSKDGRZQOB-UHFFFAOYSA-N
Summenformel: C8H10O2
Durchschnittliche Molmasse: 138,16 g/mol
Monoisotopische Masse: 138,06807956

Namen und Bezeichner

Bevorzugter Name: 1,4-Dihydro-2-methylbenzoic acid
IUPAC: 2-methylcyclohexa-2,5-diene-1-carboxylic acid
Englischer Name: 1,4-DIHYDRO-2-METHYLBENZOIC ACID
Summenformel: C8H10O2
Molmasse: 138.16

Namen und Synonyme

1,4-Dihydro-2-methylbenzoic acid55886-48-1DTXSID60340419RefChem:73262DTXCID30291500622-940-6GYUSHSKDGRZQOB-UHFFFAOYSA-N2-methylcyclohexa-2,5-diene-1-carboxylic acid2-Methylcyclohexa-2,5-dienecarboxylic acidSCHEMBL5946332-methyl-l,4-dihydrobenzoic acid2-methyl-1,4-dihydrobenzoic acid

Weitere Namen anzeigen

Dihydro-2-Methylbenzoic1,4-Dihydro-o-toluic acid (COOH=1)1,4-Dihydro-2-methylbenzoic acid, GC 95%2-Methyl-2,5-cyclohexadiene-1-carboxylic acid2,5-Cyclohexadiene-1-carboxylic acid, 2-methyl-

AKOS0062212391,4-Dihydro-2-methylbenzoic acid, 95%2-Methylcyclohexa-2,5-dienecarboxylicacidDB-0528152-Methyl-2,5-cyclohexadiene-1-carboxylic acid #

Datenbank-Bezeichner

CAS: 55886-48-1
PubChem CID: 564581
DTXSID: DTXSID60340419
EC Number: 622-940-6
Nikkaji: J578.955I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 201

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-75 °C (lit.)
Siedepunkt: 253.6 · 253.6±29.0 °C(Predicted)
Dichte: 1.12 · 1.120±0.06 g/cm3(Predicted)
pka: 3.87 · 3.87±0.40(Predicted)
InChI: 1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h3-5,7H,2H2,1H3,(H,9,10)
InChIKey: GYUSHSKDGRZQOB-UHFFFAOYSA-N
SMILES: CC1=CCC=CC1C(O)=O

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.