1,2-Benzenedicarboxylic acid, 3-(4-(1-(4-(3,4-dicarboxyphenoxy)phenyl)-1-methylethyl)phenoxy)-
Basic information
- CAS
72066-79-6- Standard SMILES
CC(C)(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Oc2cccc(C(=O)O)c2C(=O)O)cc1- InChIKey
XIMOUQMMBLNJJB-UHFFFAOYSA-N- Molecular formula
- C31H24O10
- Average molar mass
- 556.5 g/mol
- Monoisotopic mass
- 556.13694696
Names & identifiers
- Preferred name
- 1,2-Benzenedicarboxylic acid, 3-(4-(1-(4-(3,4-dicarboxyphenoxy)phenyl)-1-methylethyl)phenoxy)-
- IUPAC
- 3-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phthalic acid
- English name
- 3-[4-[1-[4-(3,4-Dicarboxyphenoxy)phenyl]-1-methylethyl]phenoxy]-1,2-benzenedicarboxylic acid
- Molecular formula
- C31H24O10
- Molecular weight
- 556.52
Names & synonyms
3-(4-(1-(4-(3,4-Dicarboxyphenoxy)phenyl)isopropyl)phenoxy)phthalic acid2-(4-(2,3-Dicarboxyphenoxy)phenyl)-2-(4-(3,4-dicarboxyphenoxy)phenyl)propane1,2-Benzenedicarboxylic acid, 3-(4-(1-(4-(3,4-dicarboxyphenoxy)phenyl)-1-methylethyl)phenoxy)-3-[4-[1-[4-(3,4-Dicarboxyphenoxy)phenyl]isopropyl]phenoxy]phthalic acid1,2-Benzenedicarboxylic acid, 3-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]-1-methylethyl]phenoxy]-RefChem:41115372066-79-6SCHEMBL1044631DTXSID1072472XIMOUQMMBLNJJB-UHFFFAOYSA-N3-(4-{2-[4-(3,4-Dicarboxyphenoxy)phenyl]propan-2-yl}phenoxy)benzene-1,2-dicarboxylic acid3-[4-[1-[4-(3,4-Dicarboxyphenoxy)phenyl]-1-methylethyl]phenoxy]-1,2-benzenedicarboxylic acid
Database identifiers
- CAS
72066-79-6- PubChem CID
- 3085685
- DTXSID
DTXSID1072472- Nikkaji
- J447.018D
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 947
Physicochemical properties
- Boiling point
- 753.9 · 753.9±60.0 °C(Predicted)
- Density
- 1.412 · 1.412±0.06 g/cm3(Predicted)
- pka
- 2.42 · 2.42±0.36(Predicted)
- EPA Substance Registry System
- 3 · 3-[4-[1-[4-(3,4-Dicarboxyphenoxy)phenyl]isopropyl]phenoxy]phthalic acid (72066-79-6)
- 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 Information1,2-Benzenedicarboxylic acid, 3-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]-1-methylethyl]phenoxy]-: INACTIVE
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Compound notes
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