5-Methylisophthalsure

5-Methylisophthalic acid

HCID 68137CAS 499-49-0

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Grundinformationen

Standard-SMILES: Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
Summenformel: C9H8O4
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,04225873

Namen und Bezeichner

Bevorzugter Name: 5-Methylisophthalic acid
IUPAC: 5-methylbenzene-1,3-dicarboxylic acid
Lokaler Name: 5-Methylisophthalsure
Englischer Name: 5-Methylisophthalic acid
Summenformel: C9H8O4
Molmasse: 180.16

Namen und Synonyme

5-Methylisophthalic acid5-Methyl-1,3-benzenedicarboxylic acidIsophthalic acid, 5-methyl-1,3-Benzenedicarboxylic acid, 5-methyl-DTXSID50198143EINECS 207-881-2NSC 41436RefChem:103203DTXCID80120634207-881-2PMZBHPUNQNKBOA-UHFFFAOYSA-N499-49-0

Weitere Namen anzeigen

uvitinic acidTIMTEC-BB SBB008429RARECHEM AL BO 15405-MethylisophthalicAcid>5-Methylisophthalic acid 97%

5-methylbenzene-1,3-dicarboxylic acidUVITIC ACIDMFCD00013986L828A4V3R65-methyl-1,3-benzoic acidSCHEMBL40661UNII-L828A4V3R65-Methylisophthalic acid, 97%

Datenbank-Bezeichner

CAS: 499-49-0
PubChem CID: 68137
DTXSID: DTXSID50198143
UNII: L828A4V3R6
EC Number: 207-881-2
Nikkaji: J101.876K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 202

Physikochemische Eigenschaften

Schmelzpunkt: 299 · 299-303 °C(lit.)
Siedepunkt: 408.7 · 408.7±33.0 °C(Predicted)
Dichte: 1.377 · 1.377±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.6 · 3.60±0.10(Predicted)
Farbe: White to Light yellow to Green
InChI: InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(C)=CC(C(O)=O)=C1
CAS Datenbank: 499 · 499-49-0(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 (97.8%): 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 6 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29173990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Methylisophthalic acid can be used in the synthesis of a La(III)–Co(II) heterometallic framework via reaction with lanthanum(III)chloride hydrate and cobalt(II)acetate under ionothermal conditions.