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3,5-Dinitrobenzoyl Chloride

CAT: 0572-TRC-D479915-25GSize: 25 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D479915-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99-33-2
Synonyms
3,5-Dinitrobenzoic Acid Chloride; NSC 2697;
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN3261; Packing Group: II
Smiles
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl
Molecular Formula
C7H3ClN2O5
Molecular Weight
230.56
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3,5-Dinitrobenzoyl chloride
CAS Number99-33-2
PubChem CID7432
IUPAC Name3,5-dinitrobenzoyl chloride
Molecular FormulaC7H3ClN2O5
Molecular Weight230.56
XLogP2.5
Topological Polar Surface Area109
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity275
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl
InChI
InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H
InChIKey
NNOHXABAQAGKRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dinitrobenzoyl chloride
CAS: 99-33-2
CID: 7432
Formula: C7H3ClN2O5
MW: 230.56
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.56
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass229.9730489
Monoisotopic Mass229.9730489
Topological Polar Surface Area109 Ų
Heavy Atom Count15
Formal Charge0
Complexity275
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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