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16209-00-0 molecular structure
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4-(1H-pyrazol-1-yl)benzoic acid

ChemBase ID: 24742
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
n1(nccc1)c1ccc(C(=O)O)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1)n1cccn1
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)
InChIKey:
XOEKYPIBVOGCDG-UHFFFAOYSA-N

Cite this record

CBID:24742 http://www.chembase.cn/molecule-24742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-pyrazol-1-yl)benzoic acid
IUPAC Traditional name
4-(pyrazol-1-yl)benzoic acid
Synonyms
4-(1H-Pyrazol-1-yl)benzoic acid
4-(1H-Pyrazol-1-yl)benzoic acid
4-(1H-吡唑-1-基)苯甲酸
CAS Number
16209-00-0
MDL Number
MFCD02682056
PubChem SID
160988049
24884997
PubChem CID
736527

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5987797  H Acceptors
H Donor LogD (pH = 5.5) 0.76460654 
LogD (pH = 7.4) -1.0112227  Log P 1.7166473 
Molar Refractivity 51.6759 cm3 Polarizability 19.730284 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
266 °C (dec.) expand Show data source
266°C expand Show data source
267 - 269°C expand Show data source
Hydrophobicity(logP)
2.311 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
tech. 90% expand Show data source
Empirical Formula (Hill Notation)
C10H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 668672 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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