5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid - CAS 1027991-91-8
Catalog: |
BB052234 |
Product Name: |
5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid |
CAS: |
1027991-91-8 |
Synonyms: |
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylicacid |
IUPAC Name: | 5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid |
Molecular Weight: | 158.13 |
Molecular Formula: | C6H7FN2O2 |
Canonical SMILES: | CC1=NN(C(=C1C(=O)O)F)C |
InChI: | InChI=1S/C6H7FN2O2/c1-3-4(6(10)11)5(7)9(2)8-3/h1-2H3,(H,10,11) |
InChI Key: | HTMQNNFTTWLPIE-UHFFFAOYSA-N |
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]; H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P261, P264, P264+P265, P271, P273, 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: | 176 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 158.04915563 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 158.04915563 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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