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Disperse Yellow 1 (Technical Grade)

CAT: 0572-TRC-D495323-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D495323-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
119-15-3
Hazard Statement
Flammable solid; UN number: UN1325; Packing Group: II
Smiles
Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1
Molecular Formula
C12 H9 N3 O5
Molecular Weight
275.22
InChI
InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
Additionnal Information
IUPAC name: 4-(2,4-dinitroanilino)phenol
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

4-(2,4-Dinitroanilino)phenol

Reddish-brown solid. (NTP, 1992)

CAS Number119-15-3
PubChem CID3858081
IUPAC Name4-(2,4-dinitroanilino)phenol
Molecular FormulaC12H9N3O5
Molecular Weight275.22
XLogP3.4
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity359
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKey
BCPQALWAROJVLE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2,4-Dinitroanilino)phenol
CAS: 119-15-3
CID: 3858081
Formula: C12H9N3O5
MW: 275.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.22
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass275.05422040
Monoisotopic Mass275.05422040
Topological Polar Surface Area124 Ų
Heavy Atom Count20
Formal Charge0
Complexity359
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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