Methyl 5-cyanosalicylate - CAS 84437-12-7
Catalog: |
BB037195 |
Product Name: |
Methyl 5-cyanosalicylate |
CAS: |
84437-12-7 |
Synonyms: |
Benzoic acid, 5-cyano-2-hydroxy-, methyl ester; Methyl 2-hydroxy-5-cyanobenzoate; Methyl 5-cyano-2-hydroxy-benzate; 5-cyano-2-hydroxybenzoic acid methyl ester |
IUPAC Name: | methyl 5-cyano-2-hydroxybenzoate |
Molecular Weight: | 177.16 |
Molecular Formula: | C9H7NO3 |
Canonical SMILES: | COC(=O)C1=C(C=CC(=C1)C#N)O |
InChI: | InChI=1S/C9H7NO3/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4,11H,1H3 |
InChI Key: | WNLGGSGBOQGUHV-UHFFFAOYSA-N |
Boiling Point: | 306.7±32.0°C at 760 Torr |
Purity: | ≥95% |
Density: | 1.32±0.1 g/cm3 |
MDL: | MFCD00800949 |
LogP: | 1.05048 |
GHS Hazard Statement: | H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021007477-A1 | Indazoles and azaindazoles as lrrk2 inhibitors | 20190711 |
EP-2366702-A1 | New oxadiazole derivatives | 20100318 |
WO-2011113578-A1 | New oxadiazole derivatives | 20100318 |
AU-2011205283-A1 | Compounds and methods | 20100113 |
AU-2011205283-B2 | Compounds and methods | 20100113 |
Complexity: | 243 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.042593085 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 70.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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