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Product No: AA2050

4-Nitrobenzonitrile, 98%

Name: 4-Nitrobenzonitrile
Brand: Chempure

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CAS Number

619-72-7

Molecular Weight

148.12

Formula

O2NC6H4CN

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About this item

IUPAC name	4-nitrobenzonitrile
canonical smiles	C1=CC(=CC=C1C#N)[N+](=O)[O-]
inchi	InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
inchi key	NKJIFDNZPGLLSH-UHFFFAOYSA-N
molecular formula	C7H4N2O2
synonyms	4-Nitrobenzonitrile 619-72-7 Benzonitrile, 4-nitro- 4-Cyanonitrobenzene P-NITROBENZONITRILE

Computed Properties

Molecular Weight:	148.12 g/mol
XLogP3:	1.2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	0
Exact Mass:	148.027277375 g/mol
Monoisotopic Mass:	148.027277375 g/mol
Topological Polar Surface Area:	69.6 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	192
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Trigonelline

Nitrobenzene

2,6-Dichloro-4-nitroaniline

Pentachloronitrobenzene

4-Nitroaniline

2-Nitrotoluene

1-Chloro-2-nitrobenzene

3-Nitrotoluene

3-Nitroaniline

4-Nitrotoluene

3,4-Dichloronitrobenzene

2-Methyl-5-nitroaniline

2-Nitroanisole

3-Chlorobenzoic acid

p-Anisic acid

hazard signal	Danger
hazard classes and categories	Acute Tox. 2 (100%) Acute Tox. 3 (97.78%) Acute Tox. 3 (88.89%)
precautionary statement codes	P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
hazard statements	H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H311 (97.78%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (88.89%): Toxic if inhaled [Danger Acute toxicity, inhalation]

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Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

Product No: AA2050

4-Nitrobenzonitrile, 98%

Product No: AA2050

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

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Product No: AA2050

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?