Dimethyl-5-hydroxyisophthalat

1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester

HCID 83065CAS 13036-02-7

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(O)cc(C(=O)OC)c1
InChIKey: DOSDTCPDBPRFHQ-UHFFFAOYSA-N
Summenformel: C10H10O5
Durchschnittliche Molmasse: 210,18 g/mol
Monoisotopische Masse: 210,05282342

Namen und Bezeichner

Bevorzugter Name: 1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester
IUPAC: dimethyl 5-hydroxybenzene-1,3-dicarboxylate
Lokaler Name: Dimethyl-5-hydroxyisophthalat
Englischer Name: Dimethyl 5-hydroxyisophthalate
Summenformel: C10H10O5
Molmasse: 210.18

Namen und Synonyme

Dimethyl 5-hydroxyisophthalate13036-02-71,3-Benzenedicarboxylic acid, 5-hydroxy-, dimethyl ester1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl esterEINECS 235-899-05-Hydroxyisophthalic acid, dimethyl esterDTXSID8065329RefChem:412952DTXCID4033972235-899-0Dimethyl 5-hydroxybenzene-1,3-dicarboxylate5-Hydroxyisophthalic Acid Dimethyl Ester

Weitere Namen anzeigen

TIMTEC-BB SBB0004915-hydroxyMethylphosphateDimethyl 5-hydroxyisophtalate5-HYDROXY-DIMETHYLISOPHTHALATEDimethyl5-Hydroxyisophthalate>5-HYDROXYISOPHTHALIC ACID DIMETHYLDimethyl 5-hydroxyisophthalate,99%DiMethyl 5-hydroxyisophthalate 98%Dimethyle5-hydroxyisophthalate, 99%

MFCD001343671,3-dimethyl 5-hydroxybenzene-1,3-dicarboxylate5-hydroxyisophthalic acid dimethylesterCS-W008167dimethyl 5-oxidanylbenzene-1,3-dicarboxylatemethyl 5-hydroxy-3-(methoxycarbonyl)benzoate5-Hydroxy-1,3-benzenedicarboxylic Acid 1,3-Dimethyl Ester; 5-Hydroxy-1,3-benzenedicarboxylic Acid Dimethyl Ester; 1-Hydroxy-3,5-bis(methoxycarbonyl)benzene; 3,5-Bis(methoxycarbonyl)phenol; 5-Hydroxyisophthalic Acid Dimethyl Ester; Dimethyl 5-Hydroxy-1,3-benzenedicarboxylatedimethyl 5-hydroxyisophthlate

Datenbank-Bezeichner

CAS: 13036-02-7
PubChem CID: 83065
DTXSID: DTXSID8065329
EC Number: 235-899-0
Nikkaji: J317.772F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 226

Physikochemische Eigenschaften

Schmelzpunkt: 162 · 162-164 °C (lit.)
Siedepunkt: 360.6 · 360.6±22.0 °C(Predicted)
Dichte: 1.284 · 1.284±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder and/or Lumps
pka: 8.33 · 8.33±0.10(Predicted)
Farbe: White to light beige
Wasserlöslichkeit: Soluble in water.
BRN: 2650120 · 2650120
InChI: InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
InChIKey: DOSDTCPDBPRFHQ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC(O)=CC(C(OC)=O)=C1
LogP: 2.57 · 2.570 (est)
CAS Datenbank: 13036 · 13036-02-7(CAS DataBase Reference)
EPA chemische Informationen: 5 · Dimethyl 5-hydroxyisophthalate (13036-02-7)

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenDimethyl 5-Hydroxyisophthalate is a useful synthetic intermediate in the synthesis of N,N-Bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)carbamoyl)methoxy]-2,4,6-triiodoisophthalamide (B426310); a compound related to Ioversol( I737000) which is a nonionic, low osmolality, radiographic contrast agent.