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870704-03-3 molecular structure
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3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]propanoic acid

ChemBase ID: 139703
Molecular Formular: C18H14BrClN2O2
Molecular Mass: 405.67296
Monoisotopic Mass: 403.99271738
SMILES and InChIs

SMILES:
c1cc(ccc1c1c(cn(n1)c1ccc(cc1)Br)CCC(=O)O)Cl
Canonical SMILES:
OC(=O)CCc1cn(nc1c1ccc(cc1)Cl)c1ccc(cc1)Br
InChI:
InChI=1S/C18H14BrClN2O2/c19-14-4-8-16(9-5-14)22-11-13(3-10-17(23)24)18(21-22)12-1-6-15(20)7-2-12/h1-2,4-9,11H,3,10H2,(H,23,24)
InChIKey:
CRCKLQOTWRGUSH-UHFFFAOYSA-N

Cite this record

CBID:139703 http://www.chembase.cn/molecule-139703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]propanoic acid
IUPAC Traditional name
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid
Synonyms
1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid
1-(4-溴苯基)-3-(4-氯苯基)吡唑-4-丙酸
CAS Number
870704-03-3
MDL Number
MFCD08276798
PubChem SID
162233951
24884397
PubChem CID
16218080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
659053 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2924066  H Acceptors
H Donor LogD (pH = 5.5) 4.314696 
LogD (pH = 7.4) 2.5780878  Log P 5.547254 
Molar Refractivity 97.5201 cm3 Polarizability 38.955032 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-149 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C18H14BrClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659053 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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