Basic information
- CAS
71172-17-3- Standard SMILES
CNC.O=C(O)c1cccc(C(=O)O)c1- InChIKey
PSXFWDBXOBHGSA-UHFFFAOYSA-N- Molecular formula
- C8H6O4.C2H7N
- Average molar mass
- 211.21 g/mol
- Monoisotopic mass
- 211.0844579
Names & identifiers
- Preferred name
- 1,3-Benzenedicarboxylic acid, compd. with N-methylmethanamine (1:1)
- IUPAC
- benzene-1,3-dicarboxylic acid;N-methylmethanamine
Names & synonyms
71172-17-3Dimethylammonium hydrogen isophthalateEINECS 275-226-8DTXSID1072266RefChem:72442DTXCID1046924SCHEMBL680956Isophthalic acid, compound with dimethylamine (1:1)NS00090758Benzene-1,3-dicarboxylic acid--N-methylmethanamine (1/1)
Database identifiers
- CAS
71172-17-3- PubChem CID
- 166160
- DTXSID
DTXSID1072266- EC Number
- 275-226-8
Properties
Computed structural properties
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 182
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1,3-Benzenedicarboxylic acid, compound with N-methylmethanamine (1:1)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, compd. with N-methylmethanamine (1:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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