2-Nitro-5-(trifluoromethyl)phenylacetic Acid - CAS 927801-01-2
Catalog: |
BB040624 |
Product Name: |
2-Nitro-5-(trifluoromethyl)phenylacetic Acid |
CAS: |
927801-01-2 |
Synonyms: |
2-[2-nitro-5-(trifluoromethyl)phenyl]acetic acid; 2-[2-nitro-5-(trifluoromethyl)phenyl]acetic acid |
IUPAC Name: | 2-[2-nitro-5-(trifluoromethyl)phenyl]acetic acid |
Description: | 2-Nitro-5-(trifluoromethyl)phenylacetic Acid (CAS# 927801-01-2) is a useful research chemical. |
Molecular Weight: | 249.14 |
Molecular Formula: | C9H6F3NO4 |
Canonical SMILES: | C1=CC(=C(C=C1C(F)(F)F)CC(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C9H6F3NO4/c10-9(11,12)6-1-2-7(13(16)17)5(3-6)4-8(14)15/h1-3H,4H2,(H,14,15) |
InChI Key: | LOJIRIPMRUCZMI-UHFFFAOYSA-N |
Boiling Point: | 336.7±42.0 °C (760 mmHg) |
Density: | 1.535±0.06 g/cm3 (20 °C. 760 mmH g) |
LogP: | 2.76390 |
Publication Number | Title | Priority Date |
TW-201938170-A | Triazolobenzopyrene as a vasopressin V1a receptor antagonist | 20171215 |
CN-111479813-A | Triazolobenzazepines as vasopressin V1A receptor antagonists | 20171215 |
KR-20200100111-A | Triazolobenzazepine as vasopressin V1A receptor antagonist | 20171215 |
JP-2021506821-A | Triazolobenzazepine as a vasopressin V1a receptor antagonist | 20171215 |
US-2021260072-A1 | Triazolobenzazepines as vasopressin v1a receptor antagonists | 20171215 |
Complexity: | 312 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 249.02489216 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 249.02489216 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 83.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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