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39901-94-5 molecular structure
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pyridine-2-carbonyl chloride hydrochloride

ChemBase ID: 70209
Molecular Formular: C6H5Cl2NO
Molecular Mass: 178.016
Monoisotopic Mass: 176.97481915
SMILES and InChIs

SMILES:
C(=O)(c1ccccn1)Cl.Cl
Canonical SMILES:
ClC(=O)c1ccccn1.Cl
InChI:
InChI=1S/C6H4ClNO.ClH/c7-6(9)5-3-1-2-4-8-5;/h1-4H;1H
InChIKey:
VIPHVHVAGBKHGR-UHFFFAOYSA-N

Cite this record

CBID:70209 http://www.chembase.cn/molecule-70209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine-2-carbonyl chloride hydrochloride
IUPAC Traditional name
pyridine-2-carbonyl chloride hydrochloride
Synonyms
Pyridine-2-carbonyl chloride hydrochloride
Picolinoyl chloride hydrochloride, 2-(Chlorocarbonyl)pyridine hydrochloride
Pyridine-2-carbonyl chloride hydrochloride 90%
CAS Number
39901-94-5
MDL Number
MFCD00060193
PubChem SID
162035932
PubChem CID
135033

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3322622  LogD (pH = 7.4) 1.3323354 
Log P 1.3323363  Molar Refractivity 34.6438 cm3
Polarizability 13.227202 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109 - 111°C expand Show data source
Hydrophobicity(logP)
0.069 expand Show data source
Storage Warning
Corrosive/Carcinogenic/Harmful/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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