3-Chloro-2-nitroaniline - CAS 59483-54-4

Catalog:	BB030398
Product Name:	3-Chloro-2-nitroaniline
CAS:	59483-54-4
Synonyms:	3-chloro-2-nitroaniline; 3-chloro-2-nitroaniline

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-2-nitroaniline
Description:	3-Chloro-2-nitroaniline (CAS# 59483-54-4) is a useful research chemical.
Molecular Weight:	172.57
Molecular Formula:	C6H5ClN2O2
Canonical SMILES:	C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])N
InChI:	InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2
InChI Key:	YADOEPHJIBKBCN-UHFFFAOYSA-N
Boiling Point:	327.1 °C at 760 mmHg
Density:	1.494 g/cm³
MDL:	MFCD01317803
LogP:	2.93480

Publication Number	Title	Priority Date
WO-2021033153-A1	Pyrazolo[3,4-b]pyrazine shp2 phosphatase inhibitors	20190820
WO-2021009362-A1	Benzothiophene, thienopyridine and thienopyrimidine derivatives for the modulation of sting	20190718
WO-2020022323-A1	Heterobicyclic compounds for inhibiting the activity of shp2	20180724
TW-202019921-A	Heterobicyclic compounds for inhibiting SHP2 activity	20180724
AU-2019309987-A1	Heterobicyclic compounds for inhibiting the activity of shp2	20180724

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GHS Hazard Statement:	H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0039551
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.0039551
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2