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80099-81-6 molecular structure
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3-benzoyl-2-chloropyridine

ChemBase ID: 813307
Molecular Formular: C12H8ClNO
Molecular Mass: 217.65102
Monoisotopic Mass: 217.02944156
SMILES and InChIs

SMILES:
n1c(c(ccc1)C(=O)c1ccccc1)Cl
Canonical SMILES:
Clc1ncccc1C(=O)c1ccccc1
InChI:
InChI=1S/C12H8ClNO/c13-12-10(7-4-8-14-12)11(15)9-5-2-1-3-6-9/h1-8H
InChIKey:
KKJGMDXUAOTRBW-UHFFFAOYSA-N

Cite this record

CBID:813307 http://www.chembase.cn/molecule-813307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzoyl-2-chloropyridine
IUPAC Traditional name
3-benzoyl-2-chloropyridine
Synonyms
3-BENZOYL-2-CHLOROPYRIDINE
CAS Number
80099-81-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34635 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34635 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0391467  LogD (pH = 7.4) 3.0391483 
Log P 3.0391483  Molar Refractivity 60.3427 cm3
Polarizability 23.019964 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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