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220461-83-6 molecular structure
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4-(1H-pyrazol-1-yl)benzoyl chloride

ChemBase ID: 80679
Molecular Formular: C10H7ClN2O
Molecular Mass: 206.62838
Monoisotopic Mass: 206.02469053
SMILES and InChIs

SMILES:
n1(c2ccc(cc2)C(=O)Cl)nccc1
Canonical SMILES:
ClC(=O)c1ccc(cc1)n1cccn1
InChI:
InChI=1S/C10H7ClN2O/c11-10(14)8-2-4-9(5-3-8)13-7-1-6-12-13/h1-7H
InChIKey:
UHDHZXQMHIQHSO-UHFFFAOYSA-N

Cite this record

CBID:80679 http://www.chembase.cn/molecule-80679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-pyrazol-1-yl)benzoyl chloride
IUPAC Traditional name
4-(pyrazol-1-yl)benzoyl chloride
Synonyms
1-[4-(Chlorocarbonyl)phenyl]-1H-pyrazole
4-(1H-Pyrazol-1-yl)benzoyl chloride
CAS Number
220461-83-6
MDL Number
MFCD02681936
PubChem SID
162067799
PubChem CID
2776474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR23289 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2499197  LogD (pH = 7.4) 2.2499762 
Log P 2.2499769  Molar Refractivity 55.5344 cm3
Polarizability 21.151398 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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