2-Cyclopentylphenol - CAS 1518-84-9
Catalog: |
BB010728 |
Product Name: |
2-Cyclopentylphenol |
CAS: |
1518-84-9 |
Synonyms: |
2-cyclopentylphenol |
IUPAC Name: | 2-cyclopentylphenol |
Description: | An intermediate of Penbutolol (P220500), an antihypertensive agent. |
Molecular Weight: | 162.23 |
Molecular Formula: | C11H14O |
Canonical SMILES: | C1CCC(C1)C2=CC=CC=C2O |
InChI: | InChI=1S/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2 |
InChI Key: | JHEKSKQMOBLXQS-UHFFFAOYSA-N |
Boiling Point: | 148-150 °C18 mmHg (lit.) |
Melting Point: | 34-35 °C (lit.) |
Purity: | 95 % |
Density: | 1.072 g/cm3 |
MDL: | MFCD00009952 |
LogP: | 3.04980 |
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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PMID | Publication Date | Title | Journal |
12109905 | 20020718 | 4D-QSAR analysis of a set of propofol analogues: mapping binding sites for an anesthetic phenol on the GABA(A) receptor | Journal of medicinal chemistry |
Complexity: | 138 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 162.104465066 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.104465066 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 20.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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