2-(3,5-Dichlorophenyl)acetonitrile - CAS 52516-37-7
Catalog: |
BB027856 |
Product Name: |
2-(3,5-Dichlorophenyl)acetonitrile |
CAS: |
52516-37-7 |
Synonyms: |
2-(3,5-dichlorophenyl)acetonitrile; 2-(3,5-dichlorophenyl)acetonitrile |
IUPAC Name: | 2-(3,5-dichlorophenyl)acetonitrile |
Description: | 2-(3,5-Dichlorophenyl)acetonitrile (CAS# 52516-37-7) is used in the synthesis of 6-arylpyrido[2,3-d]pyrimidines as ATP-competitive inhibitors of bacterial -alanine:-alanine ligase. |
Molecular Weight: | 186.04 |
Molecular Formula: | C8H5Cl2N |
Canonical SMILES: | C1=C(C=C(C=C1Cl)Cl)CC#N |
InChI: | InChI=1S/C8H5Cl2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2 |
InChI Key: | DLAKEJZPXICNSC-UHFFFAOYSA-N |
Boiling Point: | 286.949 °C at 760 mmHg |
Density: | 1.333 g/cm3 |
MDL: | MFCD09923674 |
LogP: | 3.05948 |
GHS Hazard Statement: | H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P280, P305+P351+P338, and P337+P313 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111253404-A | Nitrogen-containing heterocyclic compound and composition, preparation method and application thereof | 20181130 |
WO-2020108659-A1 | Nitrogen-containing heterocyclic compound and composition thereof, preparation method therefor, and application thereof | 20181130 |
EP-3889156-A1 | Nitrogen-containing heterocyclic compound and composition thereof, preparation method therefor, and application thereof | 20181130 |
CN-109613155-A | A kind of detection method of armaticity nitrogenous disinfection byproducts | 20181129 |
AU-2018257331-A1 | Heterocyclic compound | 20170427 |
Complexity: | 162 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 184.9799046 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 184.9799046 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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