1-Isopropyl-3-methyl-1H-pyrazole-4-carboxylic acid - CAS 113100-42-8
Catalog: |
BB052990 |
Product Name: |
1-Isopropyl-3-methyl-1H-pyrazole-4-carboxylic acid |
CAS: |
113100-42-8 |
Synonyms: |
3-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid; 3-methyl-1-(methylethyl)pyrazole-4-carboxylic acid |
IUPAC Name: | 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid |
Molecular Weight: | 168.19 |
Molecular Formula: | C8H12N2O2 |
Canonical SMILES: | CC1=NN(C=C1C(=O)O)C(C)C |
InChI: | InChI=1S/C8H12N2O2/c1-5(2)10-4-7(8(11)12)6(3)9-10/h4-5H,1-3H3,(H,11,12) |
InChI Key: | JOTOIXQDQQRWDI-UHFFFAOYSA-N |
Boiling Point: | 300.7±22.0 °C at 760 mmHg |
Purity: | 95% |
Density: | 1.2±0.1 g/cm3 |
Appearance: | Solid |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 182 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.08987763 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.08987763 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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Related Functional Groups
Amines and Anilines
Pyrazoles
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