1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-bis(2-hydroxyethyl) ester
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Basic information
- CAS
7259-89-4- Standard SMILES
O=C(OCCO)c1cc(C(=O)OCCO)cc([N+](=O)[O-])c1- InChIKey
DVVHFUKYLNIPIH-UHFFFAOYSA-N- Molecular formula
- C12H13NO8
- Average molar mass
- 299.23 g/mol
- Monoisotopic mass
- 299.06411638
Names & identifiers
- Preferred name
- 1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-bis(2-hydroxyethyl) ester
- IUPAC
- bis(2-hydroxyethyl) 5-nitrobenzene-1,3-dicarboxylate
- English name
- bis(2-hydroxyethyl) 5-nitroisophthalate
- Molecular formula
- C12H13NO8
- Molecular weight
- 299.23352
Names & synonyms
7259-89-4Potassium 1,3-dimethyl 5-sulfoisophthalateEINECS 230-680-65-Nitroisophthalic acid, bis(2-hydroxyethyl) esterDTXSID208843641,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-bis(2-hydroxyethyl) ester1,3-Benzenedicarboxylic acid, 5-nitro-, bis(2-hydroxyethyl) esterRefChem:72437DTXCID201023809Bis(2-hydroxyethyl) 5-nitroisophthalatebis(2-hydroxyethyl) 5-nitrobenzene-1,3-dicarboxylateDVVHFUKYLNIPIH-UHFFFAOYSA-N
Show more names
5-Nitroisophthalic acid bis(2-hydroxyethyl) ester
NS00044043
Database identifiers
- CAS
7259-89-4- PubChem CID
- 81679
- DTXSID
DTXSID20884364- EC Number
- 230-680-6
- Nikkaji
- J212.271E
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- EPA Substance Registry System
- 1 · Potassium 1,3-dimethyl 5-sulfoisophthalate (7259-89-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-bis(2-hydroxyethyl) ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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