Basic information
- CAS
1137-99-1- Standard SMILES
O=C(O)c1ccc(C(=O)OCCO)cc1- InChIKey
BCBHDSLDGBIFIX-UHFFFAOYSA-N- Molecular formula
- C10H10O5
- Average molar mass
- 210.18 g/mol
- Monoisotopic mass
- 210.05282342
Overview
4-[(2-hydroxyethoxy)carbonyl]benzoic acid is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It is functionally related to a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.
Names & identifiers
- Preferred name
- 4-((2-Hydroxyethoxy)carbonyl)benzoic acid
- IUPAC
- 4-(2-hydroxyethoxycarbonyl)benzoic acid
- English name
- Terephthalic acid, monohydroxyethyl ester sodium salts Terephthalic acid,monohydroxyethyl ester sodium salts
- Molecular formula
- C10H10O5
- Molecular weight
- 210.18
Names & synonyms
Show more names
Database identifiers
- CAS
1137-99-1、71949-29-6- PubChem CID
- 174073
- DTXSID
DTXSID60622186- ChEBI
CHEBI:131735- UNII
- 8DN7KSY2WN
- EC Number
- 875-651-4
- Nikkaji
- J1.213.272G
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 183 · 183-186 °C
- Boiling point
- 100 · 100-108 °C
- Density
- 1.365 · 1.365±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.73 · 3.73±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 8 DN7KSY2WN · 8DN7KSY2WN
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1-(2-Hydroxyethyl) Ester, 1,4-Benzenedicarboxylic Acid could be used to condition bacteria to enable it to target polymer polyethylene terephthalate (PET).
Upstream & downstream products
Downstream products
Suppliers56 total
Additional notes
DefinitionChEBI: 4-[(2-hydroxyethoxy)carbonyl]benzoic acid is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It is functionally related to a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.
Related reactions
No reaction records under the current filter.
Compound notes
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