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122-04-3 molecular structure
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4-nitrobenzoyl chloride

ChemBase ID: 78051
Molecular Formular: C7H4ClNO3
Molecular Mass: 185.56456
Monoisotopic Mass: 184.98797067
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])Cl
Canonical SMILES:
ClC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKey:
SKDHHIUENRGTHK-UHFFFAOYSA-N

Cite this record

CBID:78051 http://www.chembase.cn/molecule-78051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrobenzoyl chloride
IUPAC Traditional name
benzoyl chloride, 4-nitro-
Synonyms
4-Nitrobenzoyl chloride
p-NITROBENZOYL CHLORIDE
4-(Chlorocarbonyl)nitrobenzene
4-Nitrobenzoyl chloride
4-硝基苯甲酰氯
CAS Number
122-04-3
EC Number
204-517-4
MDL Number
MFCD00007345
Beilstein Number
473192
Merck Index
146590
PubChem SID
24847076
24886508
24886509
162042885
PubChem CID
8502

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1041427  LogD (pH = 7.4) 2.1041427 
Log P 2.1041427  Molar Refractivity 43.4932 cm3
Polarizability 16.08007 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
71-74 °C expand Show data source
71-74 °C(lit.) expand Show data source
71-74°C expand Show data source
71-74°C expand Show data source
Boiling Point
155°C/15mm expand Show data source
202-205 °C/105 mmHg(lit.) expand Show data source
202-205°C/105mm expand Show data source
Flash Point
102 °C expand Show data source
102°C expand Show data source
102°C(215°F) expand Show data source
215.6 °F expand Show data source
Density
1.53 expand Show data source
Storage Warning
Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
RTECS
DM6651000 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 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
P280-P303+P361+P353-P305+P351+P338-P310 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
≥98.0% (T) expand Show data source
≥99.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
for HPLC derivatization expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.05% (as SO4) expand Show data source
Linear Formula
O2NC6H4COCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216395 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 112208 external link
Packaging
50, 250, 500 g in glass bottle
Sigma Aldrich - 73120 external link
Other Notes
Derivatization of hydroxy groups for HPLC1,2

REFERENCES

REFERENCES

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  • • Reagent for the preparation of crystalline esters.
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PATENTS

PATENTS

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INTERNET

INTERNET

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