Diethyl 2,5-dihydroxyterephthalate (HCID 79980)

Names & identifiers

Preferred name: Diethyl 2,5-dihydroxyterephthalate
IUPAC: diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate
English name: Diethyl 2,5-dihydroxyterephthalate
Molecular formula: C12H14O6
Molecular weight: 254.24

Names & synonyms

Diethyl 2,5-dihydroxyterephthalate5870-38-2EINECS 227-522-3NSC 1779751,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, 1,4-diethyl esterDTXSID5064045RefChem:133385DTXCID4042462227-522-3InChI=1/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2HUQOUOXLHXPHDHF-UHFFFAOYSA-Ndiethyl 2,5-dihydroxybenzene-1,4-dicarboxylate

Show more names

PatentsDIETHYL 2 5-DIHYDROXYTEREPHTHALATE 98%iethyl2,5-dihydroxybenzene-1,4-dicarboxylate4-benzenedicarboxylicacid,2,5-dihydroxy-diethylester1,4-Benzendicarboxylicacid,2,5-dihydroxy-,diethylester2,5-dihydroxybenzene-1,4-dicarboxylic acid diethyl ester2,5-Dihydroxy-1,4-benzenedicarboxylic acid diethyl ester

MFCD000554302,5-Dihydroxyterephthalic acid diethyl ester1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, diethyl esterChemDiv2_000191SCHEMBL322149CHEMBL45320561,4-Benzenedicarboxylicacid, 2,5-dihydroxy-, 1,4-diethyl esterdiethyl-2,5-dihydroxyterephthalate

Database identifiers

CAS: 5870-38-2
PubChem CID: 79980
DTXSID: DTXSID5064045
ChEMBL: CHEMBL4532056
EC Number: 227-522-3
Nikkaji: J81.109B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 273

Physicochemical properties

Melting point: 135 · 135-137 °C(lit.)
Boiling point: 408.5 · 408.5±40.0 °C(Predicted)
Density: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 9.59 · 9.59±0.23(Predicted)
Appearance: Light yellow to green yellow Solid
InChI: InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKey: UQOUOXLHXPHDHF-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)=CC(O)=C(C(OCC)=O)C=C1O
EPA Substance Registry System: 1 · 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, diethyl ester (5870-38-2)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.