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  • 4-Nitrobenzoyl chloride
Name:4-Nitrobenzoyl chloride
CAS No:122-04-3

PRODUCT DESCRIPTION

【Name】
4-Nitrobenzoyl chloride
【Iupac name】
4-nitrobenzoyl chloride
【CAS Registry number】
122-04-3
【Synonyms】
4-nitrobenzoic acid chloride
p-nitrobenzoyl chloride
【EINECS(EC#)】
204-517-4
【Molecular Formula】
C7H4ClNO3 (Products with the same molecular formula)
【Molecular Weight】
185.57
【Inchi】
InChI=1/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
【InChIKey】
SKDHHIUENRGTHK-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]
【MOL File】
122-04-3.mol

Chemical and Physical Properties

【Appearance】
yellow crystal
【Density】
1.453g/cm3
【Melting Point】
71.5℃
【Boiling Point】
202-205℃ (105 torr)
【Vapour】
0.00442mmHg at 25°C
【Refractive Index】
1.589
【Flash Point】
102℃
【Water】
Decomposes
【Solubilities】
Decomposes
【Stability】
Stability Stable, but moisture sensitive. Combustible. Incompatible with water, alcohols, strong oxidizing agents, strong bases.
【HS Code】
29163900
【Storage temp】
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area.
【Computed Properties】
Molecular Weight:185.56456 [g/mol]
Molecular Formula:C7H4ClNO3
XLogP3:2.9
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:184.987971
MonoIsotopic Mass:184.987971
Topological Polar Surface Area:62.9
Heavy Atom Count:12
Formal Charge:0
Complexity:193
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
C:Corrosive
【Risk Statements】
R34
【Safety Statements 】
S26;S36/37/39;S45
【HazardClass】
8
【PackingGroup 】
II
【Sensitive】
Moisture Sensitive
【Transport】
25kgs

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