1,4-Phenylenedioxydiacetic acid
Basic information
- CAS
2245-53-6- Standard SMILES
O=C(O)COc1ccc(OCC(=O)O)cc1- InChIKey
DNXOCFKTVLHUMU-UHFFFAOYSA-N- Molecular formula
- C10H10O6
- Average molar mass
- 226.18 g/mol
- Monoisotopic mass
- 226.04773803
Overview
used for synthesis of metallic compounds that disrupt gene expression and induce apoptosis
Names & identifiers
- Preferred name
- 1,4-Phenylenedioxydiacetic acid
- IUPAC
- 2-[4-(carboxymethoxy)phenoxy]acetic acid
- English name
- Hydroquinone-O,O'-diacetic acid
- Molecular formula
- C10H10O6
- Molecular weight
- 226.18
Names & synonyms
1,4-Phenylenedioxydiacetic acidRefChem:7893992245-53-62,2'-(1,4-Phenylenebis(oxy))diacetic acidHydroquinone-O,O'-diacetic acidAcetic acid, 2,2'-[1,4-phenylenebis(oxy)]bis-Hydroquinone-O,O-diacetic acid1,4-Dicarboxymethoxybenzene2-[4-(carboxymethoxy)phenoxy]acetic acidAcetic acid, (p-phenylenedioxy)di-F3BW4QT9CX2-[4-(carboxymethyloxy)phenoxy]acetic acid
Show more names
q-linkerNSC 163333LABOTEST-BB LT00455671Benzene-1,4-dioxydiacetic acidHYDROQUINONE-2,2'-DIACETIC ACID(P-PHENYLENEDIOXY)DIACETIC ACID(p-Phenylenebisoxy)diacetic acid1,4-Phenylenebisoxydiacetic acid
2,2'-[1,4-phenylenebis(oxy)]diacetic acidAcetic acid, 2,2'-(1,4-phenylenebis(oxy))bis-MFCD00016816NSC-163333Aceticacid, 2,2'-[1,4-phenylenebis(oxy)]bis-, diammonium salt (9CI)2,2'-(1,4-Phenylenebis(oxy))bisacetic acid2,2'-[1,4-phenylenebis(oxy)]bisacetic acid6935-92-8
Database identifiers
- CAS
2245-53-6- PubChem CID
- 75251
- DTXSID
DTXSID2062292- UNII
- F3BW4QT9CX
- EC Number
- 218-834-0
- Nikkaji
- J213.138B
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Melting point
- 248 · 248-251 °C
- Boiling point
- 287.79 °C · 287.79°C (rough estimate)
- Density
- 1.2437 · 1.2437 (rough estimate)
- refractive index
- 1.439 · 1.4390 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 2.89 · 2.89±0.10(Predicted)
- Appearance
- Off-white to light brown Solid
- Water Solubility
- Slightly soluble in water.
- BRN
- 1984454 · 1984454
- CAS DataBase Reference
- 2245 · 2245-53-6(CAS DataBase Reference)
- FDA UNII
- 3 BW4QT9CX · F3BW4QT9CX
- EPA Substance Registry System
- 2 · Acetic acid, 2,2'-[1,4-phenylenebis(oxy)]bis- (2245-53-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- tsca
- TSCA listed
- hs_code
- 2918990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2,2'-[1,4-phenylenebis(oxy)]bis-: INACTIVE
Applications
UsesHydroquinone-O,O'-diacetic acid is used as an organic chemical synthesis intermediate.
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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