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6361-21-3 molecular structure
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2-chloro-5-nitrobenzaldehyde

ChemBase ID: 9999
Molecular Formular: C7H4ClNO3
Molecular Mass: 185.56456
Monoisotopic Mass: 184.98797067
SMILES and InChIs

SMILES:
C(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Canonical SMILES:
O=Cc1cc(ccc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C7H4ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChIKey:
VFVHWCKUHAEDMY-UHFFFAOYSA-N

Cite this record

CBID:9999 http://www.chembase.cn/molecule-9999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-nitrobenzaldehyde
IUPAC Traditional name
2-chloro-5-nitrobenzaldehyde
Synonyms
2-Chloro-5-nitrobenzaldehyde
2-Chloro-5-nitrobenzaldehyde 97%
2-Chloro-5-nitrobenzaldehyde
2-氯-5-硝基苯甲醛
CAS Number
6361-21-3
EC Number
228-830-0
MDL Number
MFCD00007293
Beilstein Number
743764
PubChem SID
160973306
24848375
24855349
PubChem CID
72933

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.229777  LogD (pH = 7.4) 2.229777 
Log P 2.229777  Molar Refractivity 43.7673 cm3
Polarizability 16.113005 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
75-77 °C(lit.) expand Show data source
76-77°C expand Show data source
77-79 °C expand Show data source
77-81°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive expand Show data source
RTECS
CU5220000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H3(NO2)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 139033 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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