1-Isobutyl-1H-pyrazole-3-carboxylic acid - CAS 1006493-64-6
Catalog: |
BB048342 |
Product Name: |
1-Isobutyl-1H-pyrazole-3-carboxylic acid |
CAS: |
1006493-64-6 |
Synonyms: |
1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid; 1H-Pyrazole-3-carboxylic acid, 1-(2-methylpropyl)- |
IUPAC Name: | 1-(2-methylpropyl)pyrazole-3-carboxylic acid |
Description: | 1-Isobutyl-1H-pyrazole-3-carboxylic acid (CAS# 1006493-64-6 ) is a useful research chemical. |
Molecular Weight: | 168.19 |
Molecular Formula: | C8H12N2O2 |
Canonical SMILES: | CC(C)CN1C=CC(=N1)C(=O)O |
InChI: | InChI=1S/C8H12N2O2/c1-6(2)5-10-4-3-7(9-10)8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12) |
InChI Key: | OJNMBVZDZDXYGP-UHFFFAOYSA-N |
Boiling Point: | 316.5±15.0 ℃ at 760 mmHg |
Purity: | ≥ 95 % |
Density: | 1.2±0.1 g/cm3 |
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: | 170 |
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: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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Carbonyl Compounds
Pyrazoles
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