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4-Chloro-2-nitroaniline

CAT: 0572-TRC-C369555-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C369555-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
89-63-4
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
Nc1ccc(Cl)cc1[N+](=O)[O-]
Molecular Formula
C6 H5 Cl N2 O2
Molecular Weight
172.57
InChI
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
Additionnal Information
IUPAC name: 4-chloro-2-nitroaniline
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Chloro-2-nitroaniline

4-chloro-2-nitroaniline is a bright orange powder. (NTP, 1992)

CAS Number89-63-4
PubChem CID6979
IUPAC Name4-chloro-2-nitroaniline
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57
XLogP2.7
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity159
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])N
InChI
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
InChIKey
PBGKNXWGYQPUJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Chloro-2-nitroaniline
CAS: 89-63-4
CID: 6979
Formula: C6H5ClN2O2
MW: 172.57
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.57
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass172.0039551
Monoisotopic Mass172.0039551
Topological Polar Surface Area71.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity159
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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