1-Benzyl-1H-pyrazole-3-carboxylic Acid - CAS 1007306-14-0
Catalog: |
BB051051 |
Product Name: |
1-Benzyl-1H-pyrazole-3-carboxylic Acid |
CAS: |
1007306-14-0 |
Synonyms: |
1H-Pyrazole-3-carboxylic acid, 1-(phenylmethyl)- |
IUPAC Name: | 1-benzylpyrazole-3-carboxylic acid |
Molecular Weight: | 202.21 |
Molecular Formula: | C11H10N2O2 |
Canonical SMILES: | C1=CC=C(C=C1)CN2C=CC(=N2)C(=O)O |
InChI: | InChI=1S/C11H10N2O2/c14-11(15)10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15) |
InChI Key: | CZPRLVUTBZKCJG-UHFFFAOYSA-N |
Boiling Point: | 425.7±28.0°C 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: | 227 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 202.074227566 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 202.074227566 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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