Methyl 5-Chloro-2-cyanobenzoate - CAS 439117-38-1
Catalog: |
BB025494 |
Product Name: |
Methyl 5-Chloro-2-cyanobenzoate |
CAS: |
439117-38-1 |
Synonyms: |
5-chloro-2-cyanobenzoic acid methyl ester; methyl 5-chloro-2-cyanobenzoate |
IUPAC Name: | methyl 5-chloro-2-cyanobenzoate |
Description: | Methyl 5-Chloro-2-cyanobenzoate (CAS# 439117-38-1) is a useful research chemical. |
Molecular Weight: | 195.60 |
Molecular Formula: | C9H6ClNO2 |
Canonical SMILES: | COC(=O)C1=C(C=CC(=C1)Cl)C#N |
InChI: | InChI=1S/C9H6ClNO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3 |
InChI Key: | RGFRWPAIDRIKSH-UHFFFAOYSA-N |
Boiling Point: | 328.1 ℃ at 760 mmHg |
Density: | 1.32 g/cm3 |
LogP: | 1.99828 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; 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 |
AU-2017217931-A1 | Halo-substituted piperidines as orexin receptor modulators | 20160212 |
CA-3013927-A1 | Halo-substituted piperidines as orexin receptor modulators | 20160212 |
EP-3414241-A1 | Halo-substituted piperidines as orexin receptor modulators | 20160212 |
JP-2019511466-A | Halo substituted piperidines as orexin receptor modulators | 20160212 |
KR-20180107232-A | The halo-substituted piperidine as an orexin receptor modulator | 20160212 |
Complexity: | 245 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.0087061 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.0087061 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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