2,5-Dimethylbenzonitrile - CAS 13730-09-1
Catalog: |
BB076871 |
Product Name: |
2,5-Dimethylbenzonitrile |
CAS: |
13730-09-1 |
Synonyms: |
Benzonitrile, 2,5-dimethyl- |
IUPAC Name: | 2,5-dimethylbenzonitrile |
Molecular Weight: | 131.17 |
Molecular Formula: | C9H9N |
Canonical SMILES: | CC1=CC(=C(C=C1)C)C#N |
InChI: | InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3 |
InChI Key: | OZOQTENKIVKILK-UHFFFAOYSA-N |
Boiling Point: | 104-105°C at 18 Torr |
Melting Point: | 13°C |
Purity: | 95% |
Density: | 0.99±0.1 g/cm3 (Predicted) |
Appearance: | Liquid |
Storage: | Store at RT under inert atmosphere |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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