5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid - CAS 312310-14-8
Catalog: |
BB046907 |
Product Name: |
5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid |
CAS: |
312310-14-8 |
Synonyms: |
5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid; 5-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)furan-2-carboxylic acid; 5-[(3,5-dimethylpyrazolyl)methyl]furan-2-carboxylic acid |
IUPAC Name: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid |
Description: | 5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid (CAS# 312310-14-8 ) is a useful research chemical. |
Molecular Weight: | 220.22 |
Molecular Formula: | C11H12N2O3 |
Canonical SMILES: | CC1=CC(=NN1CC2=CC=C(O2)C(=O)O)C |
InChI: | InChI=1S/C11H12N2O3/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15/h3-5H,6H2,1-2H3,(H,14,15) |
InChI Key: | BPVDCRCAORFYHG-UHFFFAOYSA-N |
Boiling Point: | 417.0±45.0 °C (Predicted) |
Purity: | ≥ 97 % |
Density: | 1.31±0.1 g/cm3 (Predicted) |
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] |
Precautionary Statement: | P261, P264, P264+P265, P271, 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: | 272 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 220.08479225 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 220.08479225 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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