2-Amino-5-nitrobenzonitrile - CAS 17420-30-3

Catalog:	BB012992
Product Name:	2-Amino-5-nitrobenzonitrile
CAS:	17420-30-3
Synonyms:	2-amino-5-nitrobenzonitrile

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Computed Properties

IUPAC Name:	2-amino-5-nitrobenzonitrile
Description:	2-Amino-5-nitrobenzonitrile (CAS# 17420-30-3) is a useful research chemical.
Molecular Weight:	163.13
Molecular Formula:	C7H5N3O2
Canonical SMILES:	C1=CC(=C(C=C1[N+](=O)[O-])C#N)N
InChI:	InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2
InChI Key:	MGCGMYPNXAFGFA-UHFFFAOYSA-N
Boiling Point:	383.2 ℃ at 760 mmHg
Purity:	98 %
Density:	1.41 g/cm³
Appearance:	Yellow to brownish powder
MDL:	MFCD00007362
LogP:	2.15308

Publication Number	Title	Priority Date
CN-113501793-A	Preparation method of stable isotope labeled nitrazepam internal standard reagent	20210805
CN-113480449-A	Novel process for continuously nitrifying and synthesizing 2-cyano-4-nitrochlorobenzene by solvent method	20210705
CN-113480450-A	Aromatic diamine monomer containing cyano structure and preparation method thereof, polyimide film and preparation method and application thereof	20210622
CN-113072509-A	Method for synthesizing 7-amino clonazepam compound	20210301
CN-113061098-A	Amide compound and derivative thereof, preparation method, pharmaceutical composition and application	20210118

PMID	Publication Date	Title	Journal
14712040	20040101	Hydrogen bonding in C-substituted nitroanilines: pi-stacked sheets of R4 4(20) and R4 4(28) rings in 2-cyano-4-nitroaniline	Acta crystallographica. Section C, Crystal structure communications

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P201, P202, P261, P264, P271, P280, P281, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.038176411
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	163.038176411
Rotatable Bond Count:	0
Topological Polar Surface Area:	95.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8