4-Methoxycarbonylcubanecarboxylic acid - CAS 24539-28-4
Catalog: |
BB018516 |
Product Name: |
4-Methoxycarbonylcubanecarboxylic acid |
CAS: |
24539-28-4 |
Synonyms: |
4-methoxycarbonylcubane-1-carboxylic acid |
IUPAC Name: | 4-methoxycarbonylcubane-1-carboxylic acid |
Description: | 4-Methoxycarbonylcubanecarboxylic acid (CAS# 24539-28-4) is a cubane derivative being studied for its potential to act as a benzene bioisostere. |
Molecular Weight: | 206.19 |
Molecular Formula: | C11H10O4 |
Canonical SMILES: | COC(=O)C12C3C4C1C5C2C3C45C(=O)O |
InChI: | InChI=1S/C11H10O4/c1-15-9(14)11-5-2-6(11)4-7(11)3(5)10(2,4)8(12)13/h2-7H,1H3,(H,12,13) |
InChI Key: | ARRJEFLYRAVFJA-UHFFFAOYSA-N |
Boiling Point: | 341.5 ℃ at 760 mmHg |
Density: | 1.956 g/cm3 |
Appearance: | Solid |
LogP: | -0.01800 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 406 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.05790880 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.05790880 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 63.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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