4-[(4-Bromo-1H-pyrazol-1-yl)methyl]benzoic acid - CAS 387344-96-9
Catalog: |
BB044636 |
Product Name: |
4-[(4-Bromo-1H-pyrazol-1-yl)methyl]benzoic acid |
CAS: |
387344-96-9 |
Synonyms: |
4-(4-Bromo-pyrazol-1-ylmethyl)-benzoic acid; 4-[(4-bromopyrazolyl)methyl]benzoic acid; Benzoic acid, 4-(4-bromo-1-pyrazolylmethyl)- |
IUPAC Name: | 4-[(4-bromopyrazol-1-yl)methyl]benzoic acid |
Description: | 4-[(4-Bromo-1H-pyrazol-1-yl)methyl]benzoic acid (CAS# 387344-96-9 ) is a useful research chemical. |
Molecular Weight: | 281.11 |
Molecular Formula: | C11H9BrN2O2 |
Canonical SMILES: | C1=CC(=CC=C1CN2C=C(C=N2)Br)C(=O)O |
InChI: | InChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-1-3-9(4-2-8)11(15)16/h1-5,7H,6H2,(H,15,16) |
InChI Key: | XEVVSARAJARMBB-UHFFFAOYSA-N |
Boiling Point: | 466.6±35.0 °C at 760 mmHg |
Purity: | 97 % |
Density: | 1.6±0.1 g/cm3 |
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: | 254 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 279.98474 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 279.98474 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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Carbonyl Compounds
Halides
Pyrazoles
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