Ethyl 3-cyanobenzoate - CAS 2463-16-3
Catalog: |
BB065522 |
Product Name: |
Ethyl 3-cyanobenzoate |
CAS: |
2463-16-3 |
Synonyms: |
ETHYL 3-CYANOBENZOATE; Benzoic acid, 3-cyano-, ethyl ester; ethyl m-cyanobenzoate; ETHYL3-CYANOBENZOATE; 3-Cyanobenzoic acid ethyl ester; 3-cyano-benzoic acid ethyl ester |
IUPAC Name: | ethyl 3-cyanobenzoate |
Molecular Weight: | 175.18 |
Molecular Formula: | C10H9NO2 |
Canonical SMILES: | CCOC(=O)C1=CC=CC(=C1)C#N |
InChI: | InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3 |
InChI Key: | ZKXMKMLGUYSGNS-UHFFFAOYSA-N |
GHS Hazard Statement: | H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral |
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 |
Complexity: | 228 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 175.06332853 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 175.06332853 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 50.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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