4-(Methoxycarbonyl)-3-methylbenzoic acid

HCID 18673003CAS 116934-87-3

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(C(=O)O)cc1C
InChIKey: HFCRSABBNBNZNG-UHFFFAOYSA-N
Summenformel: C10H10O4
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,0579088

Namen und Bezeichner

Bevorzugter Name: 4-(Methoxycarbonyl)-3-methylbenzoic acid
IUPAC: 4-methoxycarbonyl-3-methylbenzoic acid
Englischer Name: 4-(Methoxycarbonyl)-3-Methylbenzoic acid
Summenformel: C10H10O4
Molmasse: 194.18

Namen und Synonyme

4-(methoxycarbonyl)-3-methylbenzoic acid116934-87-3RefChem:516250890-106-02-Methyl-terephthalic acid 1-methyl esterMFCD176765404-methoxycarbonyl-3-methylbenzoic acid4-Methoxycarbonyl-3-methyl-benzoicacid4-methoxycarbonyl-3-methyl-benzoic acidSCHEMBL10181132-methylbenzene-1,4-dicarboxylic acid 1-methyl esterSB30976

Weitere Namen anzeigen

4-Methoxycarbonyl-3-methyl-benzoicacid - [B69978]1,4-Benzenedicarboxylic acid, 2-methyl-, 1-methyl ester

SY2358062-Methyl-1,4-benzenedicarboxylic acid 1-methyl esterHFCRSABBNBNZNG-UHFFFAOYSA-NREA93487AKOS0158908644-(methoxycarbonyl)-3-methylbenzoicacid2-methyl-terephthalic acid 1-methylesterBS-18916

Datenbank-Bezeichner

CAS: 116934-87-3
PubChem CID: 18673003
EC Number: 890-106-0
Nikkaji: J1.280.090H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 236

Physikochemische Eigenschaften

Siedepunkt: 333.2 · 333.2±30.0 °C(Predicted)
Dichte: 1.243 · 1.243±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.84 · 3.84±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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.