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  • 3-Nitrobenzoyl chloride
Name:3-Nitrobenzoyl chloride
CAS No:121-90-4

PRODUCT DESCRIPTION

【Name】
3-Nitrobenzoyl chloride
【Iupac name】
3-nitrobenzoyl chloride
【CAS Registry number】
121-90-4
【Synonyms】
3-nitrobenzoic acid, chloride
m-nitrobenzoyl chloride
【EINECS(EC#)】
204-505-9
【Molecular Formula】
C7H4ClNO3 (Products with the same molecular formula)
【Molecular Weight】
185.57
【Inchi】
InChI=1/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
【InChIKey】
NXTNASSYJUXJDV-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl
【MOL File】
121-90-4.mol

Chemical and Physical Properties

【Appearance】
Brown crystal
【Density】
1.428
【Melting Point】
30-35℃
【Boiling Point】
275-278℃
【Vapour】
0.00457mmHg at 25°C
【Refractive Index】
1.589
【Flash Point】
112
【Water】
decomposes
【Solubilities】
Decomposes
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29163900
【Storage temp】
Corrosives area.
【Computed Properties】
Molecular Weight:185.56456 [g/mol]
Molecular Formula:C7H4ClNO3
XLogP3:2.8
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:201
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:4

Safety and Handling

【Hazard Codes】
C:Corrosive;
【Risk Statements】
R21;R34
【Safety Statements 】
S26;S38;S7/9
【HazardClass】
8
【Hazard Note】
Corrosive
【PackingGroup 】
II
【Sensitive】
Moisture Sensitive
【Transport】
UN 2923

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