4-Chloro-2-methylbenzonitrile - CAS 50712-68-0
Catalog: |
BB027189 |
Product Name: |
4-Chloro-2-methylbenzonitrile |
CAS: |
50712-68-0 |
Synonyms: |
Benzonitrile, 4-chloro-2-methyl-; 2-Cyano-5-chlorotoluene; 2-Methyl-4-chlorobenzonitrile |
IUPAC Name: | 4-chloro-2-methylbenzonitrile |
Molecular Weight: | 151.59 |
Molecular Formula: | C8H6ClN |
Canonical SMILES: | CC1=C(C=CC(=C1)Cl)C#N |
InChI: | InChI=1S/C8H6ClN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3 |
InChI Key: | ZZAJFWXXFZTTLH-UHFFFAOYSA-N |
Boiling Point: | 239.8±20.0°C at 760 mmHg |
Melting Point: | 57-61°C |
Purity: | 95% |
Density: | 1.19±0.1 g/cm3 |
Appearance: | Beige Crystalline Powder |
Storage: | Store at RT |
MDL: | MFCD00045603 |
LogP: | 2.52008 |
GHS Hazard Statement: | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021119753-A1 | Compounds | 20191218 |
US-2021078999-A1 | Plasma kallikrein inhibitors and uses thereof | 20190918 |
WO-2021055621-A1 | Plasma kallikrein inhibitors and uses thereof | 20190918 |
DE-102018201548-A1 | Electrolytic composition for electrochemical cell for high temperature applications | 20180201 |
WO-2019149812-A1 | Electrolyte composition for electrochemical cell for high-temperature applications | 20180201 |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 151.0188769 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 151.0188769 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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