2,5-Dihydroxyterephthalic acid

HCID 69131

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Basic information

CAS: 610-92-4
Standard SMILES: O=C(O)c1cc(O)c(C(=O)O)cc1O
InChIKey: OYFRNYNHAZOYNF-UHFFFAOYSA-N
Molecular formula: C8H6O6
Average molar mass: 198.13 g/mol
Monoisotopic mass: 198.01643791

Overview

2,5-Dihydroxyterephthalic acid has been reported in Inonotus obliquus with data available.

Names & identifiers

Preferred name: 2,5-Dihydroxyterephthalic acid
IUPAC: 2,5-dihydroxyterephthalic acid
English name: 2,5-Dihydroxyterephthalic acid
Molecular formula: C8H6O6
Molecular weight: 198.13

Names & synonyms

2,5-Dihydroxyterephthalic acid610-92-4DTXSID30209867RefChem:82875DTXCID80132358210-239-42,5-dihydroxyterephthalicacid1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-2,5-dihydroxybenzene-1,4-dicarboxylic acidMFCD001329331, 2,5-dihydroxy-CHEMBL4464247

Show more names

DHTA2,5-dihydroxyterephthalic2,5-Dihydroxytelephthalic acidDHTPADK7265DK7437JACS-610-92-42,5-Dihydroxyterepht

BDBM50521008AKOS015917236SY0370762,5-Dihydroxyterephthalic Acid, 98+ PercentEN300-1544402,5-Dihydroxy-1,4-benzenedicarboxylic acidBCP15405EINECS 210-239-4

Database identifiers

CAS: 610-92-4
PubChem CID: 69131
DTXSID: DTXSID30209867
ChEMBL: CHEMBL4464247
EC Number: 210-239-4
Nikkaji: J79.728F

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 115 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 300 °C · >300 °C (lit.)
Boiling point: 498.9 · 498.9±45.0 °C(Predicted)
Density: 1.779 · 1.779±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in hot dimethylformamide.
pka: 2.17 · 2.17±0.10(Predicted)
form: Solid
color: Dark gray to green
InChI: InChI=1S/C8H6O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
InChIKey: OYFRNYNHAZOYNF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(O)=C(C(O)=O)C=C1O
UNSPSC Code: 26111700 · 26111700
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
HS Code: 29181990 · 29181990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29181990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesEmployed as an important intermediate for raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.

General DescriptionThis product has been enhanced for energy efficiency.