Isopropyl cyanoacetate - CAS 13361-30-3
Catalog: |
BB007778 |
Product Name: |
Isopropyl cyanoacetate |
CAS: |
13361-30-3 |
Synonyms: |
propan-2-yl 2-cyanoacetate |
IUPAC Name: | propan-2-yl 2-cyanoacetate |
Description: | Isopropyl cyanoacetate (CAS# 13361-30-3) is a useful research chemical. |
Molecular Weight: | 127.14 |
Molecular Formula: | C6H9NO2 |
Canonical SMILES: | CC(C)OC(=O)CC#N |
InChI: | InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3 |
InChI Key: | BESQLCCRQYTQQI-UHFFFAOYSA-N |
Boiling Point: | 207 °C |
Purity: | 95 % |
Density: | 1.013 g/cm3 |
Appearance: | Colorless liquid |
MDL: | MFCD00019842 |
LogP: | 0.85168 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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Complexity: | 142 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.063328530 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.063328530 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 50.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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