3-Methyl-4-nitrobenzyl alcohol - CAS 80866-75-7
Catalog: |
BB036563 |
Product Name: |
3-Methyl-4-nitrobenzyl alcohol |
CAS: |
80866-75-7 |
Synonyms: |
(3-methyl-4-nitrophenyl)methanol |
IUPAC Name: | (3-methyl-4-nitrophenyl)methanol |
Description: | 3-Methyl-4-nitrobenzyl alcohol (CAS# 80866-75-7) is a useful research chemical compound. |
Molecular Weight: | 167.16 |
Molecular Formula: | C8H9NO3 |
Canonical SMILES: | CC1=C(C=CC(=C1)CO)[N+](=O)[O-] |
InChI: | InChI=1S/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3 |
InChI Key: | KOVQGYQQVNCUBR-UHFFFAOYSA-N |
Boiling Point: | 322.6 °C at 760 mmHg |
Melting Point: | 57-58 °C (lit.) |
Purity: | 95 % |
Density: | 1.272 g/cm3 |
Appearance: | Yellow to ochre powder |
MDL: | MFCD00007171 |
LogP: | 1.91870 |
Publication Number | Title | Priority Date |
AU-2018319016-A1 | AHR inhibitors and uses thereof | 20170817 |
CA-3073051-A1 | Ahr inhibitors and uses thereof | 20170817 |
CN-111163766-A | AHR inhibitors and uses thereof | 20170817 |
EP-3668496-A1 | Ahr inhibitors and uses thereof | 20170817 |
KR-20200051646-A | AHR inhibitors and uses thereof | 20170817 |
Complexity: | 166 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 167.058243149 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 167.058243149 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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