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7073-36-1 molecular structure
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2-chloro-4-nitrobenzoyl chloride

ChemBase ID: 52076
Molecular Formular: C7H3Cl2NO3
Molecular Mass: 220.00962
Monoisotopic Mass: 218.94899832
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)[N+](=O)[O-])Cl)Cl
Canonical SMILES:
ClC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C7H3Cl2NO3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H
InChIKey:
KTHNITVDTYAHFF-UHFFFAOYSA-N

Cite this record

CBID:52076 http://www.chembase.cn/molecule-52076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-nitrobenzoyl chloride
IUPAC Traditional name
2-chloro-4-nitrobenzoyl chloride
Synonyms
2-Chloro-4-nitrobenzoyl chloride
2-Chloro-4-nitrobenzoyl chloride
2-氯-4-硝基苯甲酰氯
CAS Number
7073-36-1
EC Number
230-367-4
MDL Number
MFCD00051515
Beilstein Number
519794
PubChem SID
162056839
PubChem CID
81522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7081873  LogD (pH = 7.4) 2.7081873 
Log P 2.7081873  Molar Refractivity 48.298 cm3
Polarizability 18.076584 Å3 Polar Surface Area 60.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
26°C expand Show data source
Boiling Point
165°C/20mm expand Show data source
165°C/20mm expand Show data source
Refractive Index
1.5950 expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3094 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
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
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
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
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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