Dimethyl-4-hydroxyisophthalat

Dimethyl 4-hydroxyisophthalate

HCID 80087CAS 5985-24-0

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(O)c(C(=O)OC)c1
InChIKey: ALBUJVBOIXVVLS-UHFFFAOYSA-N
Summenformel: C10H10O5
Durchschnittliche Molmasse: 210,18 g/mol
Monoisotopische Masse: 210,05282342

Namen und Bezeichner

Bevorzugter Name: Dimethyl 4-hydroxyisophthalate
IUPAC: dimethyl 4-hydroxybenzene-1,3-dicarboxylate
Lokaler Name: Dimethyl-4-hydroxyisophthalat
Englischer Name: Dimethyl 4-hydroxyisophthalate
Summenformel: C10H10O5
Molmasse: 210.18

Namen und Synonyme

Dimethyl 4-hydroxyisophthalate5985-24-04-Hydroxyisophthalic acid dimethyl ester1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl esterUNII-M57C256V9R1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl esterM57C256V9RIsophthalic acid, 4-hydroxy-, dimethyl esterEINECS 227-803-0NSC 109108NSC-109108DTXSID7064075

Weitere Namen anzeigen

RARECHEM AL BF 0932Miconazole Impurity 8Salicylic Acid Impurity 3Methyl Salicylate Impurity ADiMethyl 4-hydroxysophthalateDimetghyl4-HydroxyisophthalateDimethyl4-Hydroxyisophthalate>Methyl salicylate Related Compound A

METHYL SALICYLATE IMPURITY E [EP IMPURITY]4-HYDROXYISOPHTHALIC ACID DIMETHYL ESTER [MI]METHYL SALICYLATE IMPURITY E (EP IMPURITY)RefChem:134215DTXCID3042718Isophthalic acid, 4-hydroxy-, dimethyl ester (8CI)227-803-04-Hydroxy-isophthalic acid dimethyl ester

Datenbank-Bezeichner

CAS: 5985-24-0
PubChem CID: 80087
DTXSID: DTXSID7064075
ChEBI: CHEBI:194259
UNII: M57C256V9R
EC Number: 227-803-0
Nikkaji: J223.926D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 250

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1577

Physikochemische Eigenschaften

Schmelzpunkt: 97 °C · 97 °C
Siedepunkt: 305 ℃ · 305℃
Dichte: 1.284 · 1.284
Flammpunkt: 117 ℃ · 117℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
Aggregatzustand: Solid
pka: 8.15 · 8.15±0.18(Predicted)
Farbe: White to Off-White
Major Application: pharmaceutical
InChI: 1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3
InChIKey: ALBUJVBOIXVVLS-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(O)c(c1)C(=O)OC
EPA chemische Informationen: 1 · 1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester (5985-24-0)

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 (50%): 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 2 reports by companies from 2 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.