2,3-Dimethylbenzonitrile - CAS 5724-56-1
Catalog: |
BB029615 |
Product Name: |
2,3-Dimethylbenzonitrile |
CAS: |
5724-56-1 |
Synonyms: |
Benzonitrile, 2,3-dimethyl- |
Application: |
2,3-Dimethylbenzonitrile (cas# 5724-56-1) is a useful research chemical. |
IUPAC Name: | 2,3-dimethylbenzonitrile |
Description: | 2,3-Dimethylbenzonitrile is a versatile chemical compound, finding extensive utilization in the synthesis of diverse pharmaceuticals and organic substances. |
Molecular Weight: | 131.17 |
Molecular Formula: | C9H9N |
Canonical SMILES: | CC1=CC=CC(=C1C)C#N |
InChI: | InChI=1S/C9H9N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,1-2H3 |
InChI Key: | ZEDPQIJYJCPIRM-UHFFFAOYSA-N |
Boiling Point: | 241.7±9.0°C at 760 mmHg |
Melting Point: | 23-25°C |
Purity: | >95% |
Density: | 0.99 g/cm3 |
Appearance: | Low melting solid |
LogP: | 2.17508 |
GHS Hazard Statement: | H315 (17.39%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22269145 | 20120401 | Biotransformation of the antiretroviral drug etravirine: metabolite identification, reaction phenotyping, and characterization of autoinduction of cytochrome P450-dependent metabolism | Drug metabolism and disposition: the biological fate of chemicals |
Complexity: | 153 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 131.073499291 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 131.073499291 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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