1, 2- Benzenedicarboxylic Acid Mono(2- hydroxypropyl) Ester - CAS 57340-51-9
Catalog: |
BB073946 |
Product Name: |
1, 2- Benzenedicarboxylic Acid Mono(2- hydroxypropyl) Ester |
CAS: |
57340-51-9 |
Synonyms: |
2-[(2-Hydroxypropoxy)carbonyl]benzoate; 2-(2-hydroxypropoxycarbonyl)benzoate |
IUPAC Name: | 2-(2-hydroxypropoxycarbonyl)benzoate |
Description: | 1, 2- Benzenedicarboxylic Acid Mono(2- hydroxypropyl) Ester is an intermediate in synthesizing Mono-2-hydroxy-n-butyl-phthalate (M547515), a metabolite of phthalate. |
Molecular Weight: | 224.21 |
Molecular Formula: | C11H12O5 |
Canonical SMILES: | CC(COC(=O)C1=CC=CC=C1C(=O)[O-])O |
InChI: | InChI=1S/C11H12O5/c1-7(12)6-16-11(15)9-5-3-2-4-8(9)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)/p-1 |
InChI Key: | CYXLGABBVLIUJZ-UHFFFAOYSA-M |
Complexity: | 258 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 223.06064845 |
Formal Charge: | -1 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 223.06064845 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 86.7Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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