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101-53-1 | Phenol, 4-(phenylmethyl)-
CAS No: 101-53-1 Catalog No: AG0003G8 MDL No:MFCD00002384
Product Description
Catalog Number:
AG0003G8
Chemical Name:
Phenol, 4-(phenylmethyl)-
CAS Number:
101-53-1
Molecular Formula:
C13H12O
Molecular Weight:
184.2338
MDL Number:
MFCD00002384
IUPAC Name:
4-benzylphenol
InChI:
InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChI Key:
HJSPWKGEPDZNLK-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)Cc1ccccc1
EC Number:
202-950-3
UNII:
CS02509J25
NSC Number:
8078
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.089g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
184.238g/mol
Monoisotopic Mass:
184.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay. | Toxicology in vitro : an international journal published in association with BIBRA 20180201 |
| Predicting anti-androgenic activity of bisphenols using molecular docking and quantitative structure-activity relationships. | Chemosphere 20161101 |
| Changing the substrate specificity of P450cam towards diphenylmethane by semi-rational enzyme engineering. | Protein engineering, design & selection : PEDS 20110501 |
| Identification and characterization of novel sirtuin inhibitor scaffolds. | Bioorganic & medicinal chemistry 20091001 |
| Discovery of novel 1-azoniabicyclo[2.2.2]octane muscarinic acetylcholine receptor antagonists. | Journal of medicinal chemistry 20090423 |
| Ligands to the (IRAP)/AT4 receptor encompassing a 4-hydroxydiphenylmethane scaffold replacing Tyr2. | Bioorganic & medicinal chemistry 20080715 |
| Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | Journal of molecular graphics & modelling 20061101 |
| Comparison of the reporter gene assay for ER-alpha antagonists with the immature rat uterotrophic assay of 10 chemicals. | Toxicology letters 20030430 |
| Immature rat uterotrophic assay of 18 chemicals and Hershberger assay of 30 chemicals. | Toxicology 20030201 |
| Genotoxic activation of benzophenone and its two metabolites by human cytochrome P450s in SOS/umu assay. | Mutation research 20020826 |
| Synthesis of p-benzylcalix[4]arene and its sulfonated water soluble derivative. | Chemical communications (Cambridge, England) 20011207 |
| Engineering the CYP101 system for in vivo oxidation of unnatural substrates. | Protein engineering 20011001 |
| Measurement of estrogenic activity of chemicals for the development of new dental polymers. | Toxicology in vitro : an international journal published in association with BIBRA 20010101 |
| Cloning and expression of a rat liver phenobarbital-inducible UDP-glucuronosyltransferase (2B12) with specificity for monoterpenoid alcohols. | Archives of biochemistry and biophysics 19951001 |
| Stable expression of a human liver UDP-glucuronosyltransferase (UGT2B15) with activity toward steroid and xenobiotic substrates. | Drug metabolism and disposition: the biological fate of chemicals 19940101 |
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