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58757-38-3 molecular structure
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6-chloropyridine-3-carbonyl chloride

ChemBase ID: 84520
Molecular Formular: C6H3Cl2NO
Molecular Mass: 176.00012
Monoisotopic Mass: 174.95916908
SMILES and InChIs

SMILES:
n1cc(ccc1Cl)C(=O)Cl
Canonical SMILES:
Clc1ccc(cn1)C(=O)Cl
InChI:
InChI=1S/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H
InChIKey:
FMEBIWNKYZUWFV-UHFFFAOYSA-N

Cite this record

CBID:84520 http://www.chembase.cn/molecule-84520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloropyridine-3-carbonyl chloride
IUPAC Traditional name
6-chloropyridine-3-carbonyl chloride
Synonyms
6-Chloropyridine-3-carbonyl chloride
6-Chloronicotinoyl chloride
6-Chloronicotinoyl chloride
6-氯烟酰氯
CAS Number
58757-38-3
66608-11-5
MDL Number
MFCD00051775
Beilstein Number
115927
PubChem SID
24874669
162071636
PubChem CID
2782165

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7707074  LogD (pH = 7.4) 1.7707078 
Log P 1.7707078  Molar Refractivity 40.8819 cm3
Polarizability 15.2336855 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
48-51 °C(lit.) expand Show data source
48-52°C expand Show data source
48-52°C expand Show data source
Boiling Point
84-85°C/3mm expand Show data source
84-85°C/3mm expand Show data source
Flash Point
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Storage Warning
Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3Cl2NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528102 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Acylation of dimethyl malonate has been carried out using the combination of triethylamine and magnesium chloride (see Diethyl malonate, A15468, and Triethylamine, A12646, for discussion), followed by one-pot hydrolysis-decarboxylation of the acylmalonate derivative in wet DMSO, to give 5-acetyl-2-chloropyridine in good yield: Tetrahedron, 48, 9233 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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