2'-Hydroxy-5'-methyl-3'-nitroacetophenone - CAS 66108-30-3
Catalog: |
BB032916 |
Product Name: |
2'-Hydroxy-5'-methyl-3'-nitroacetophenone |
CAS: |
66108-30-3 |
Synonyms: |
1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone |
IUPAC Name: | 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone |
Description: | 2'-Hydroxy-5'-methyl-3'-nitroacetophenone (CAS# 66108-30-3) is a useful research chemical. |
Molecular Weight: | 195.17 |
Molecular Formula: | C9H9NO4 |
Canonical SMILES: | CC1=CC(=C(C(=C1)C(=O)C)O)[N+](=O)[O-] |
InChI: | InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3 |
InChI Key: | XSHQMMIEZHWNAK-UHFFFAOYSA-N |
Boiling Point: | 254 ℃ at 760 mmHg |
Density: | 1.323 g/cm3 |
MDL: | MFCD00192216 |
LogP: | 2.33460 |
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 |
Publication Number | Title | Priority Date |
US-2015364311-A1 | Compositions and methods for mass spectometry | 20140613 |
US-9870909-B2 | Compositions and methods for mass spectometry | 20140613 |
JP-2011503147-A | Passive diffusion nucleoside transporter ENT1 inhibitor | 20071114 |
JP-5369108-B2 | Passive diffusion nucleoside transporter ENT1 inhibitor | 20071114 |
TW-I437000-B | Balanced nucleoside carrier ENT1 inhibitor | 20071114 |
Complexity: | 248 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.05315777 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.05315777 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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