Productschevron_right
Chlorideschevron_right
28163-00-0

28163-00-0

2-Chloro-4-nitrobenzonitrile

Synonyms
  • 2-Chloro-4-nitrobenzonitrile
  • 28163-00-0
  • Benzonitrile, 2-chloro-4-nitro-
  • MFCD00052203
  • 2-chloro-4-nitro-benzonitrile
Molecular Formula
C7H3ClN2O2

Get a free no-obligation quote

We typically respond within 30 minutes during business hours!

call
email
science

Identifying information of the product such as name, CAS number, structure or description

description

Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C7H3ClN2O2
Iupac Name
2-chloro-4-nitrobenzonitrile
Canonical Smiles
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C#N
StdInChi
InChI=1S/C7H3ClN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H
StdInChiKey
ZIGQFRQZYVQQDR-UHFFFAOYSA-N
Molecular Weight
182.56
Exact Mass
181.9883050
Average Mass
182.564 Da
Monoisotopic Mass
181.9883050
Boiling Point
337.0±27.0 °C at 760 mmHg
Experimental Melting Point
78-82 °C
Flash Point
157.6±23.7 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
58.0±3.0 kJ/mol
Refractive Index
1.599
Molar Refractivity
42.2±0.4 cm3
Polar Surface Area
69.6 Ų
Polarizability
16.7±0.5 10-24cm3
Surface Tension
62.7±5.0 dyne/cm
Molar Volume
123.4±5.0 cm3
Experimental Logp
1.251
Acd LogP
1.85
Acd LogD Ph55
2.13
Acd Bcf Ph55
24.59
Acd Koc Ph55
344.49
Acd LogD Ph74
2.13
Acd Bcf Ph74
24.59
Acd Koc Ph74
344.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Heavy Atom Count
12
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
H Bond Acceptors
4
H Bond Donors
0
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
229
Compound is Canonicalized
Yes

Related Article(s)

Iodobenzene: Synthesis, reactions, environmental exposure, safety and applicationsJun 25, 2023

Iodobenzene: Synthesis, reactions, environmental exposure, safety and applications

Iodobenzene is an organoiodine molecule that has one of its benzene rings switched out for an iodine atom. Iodobenzene has an empirical formula of C6H5I and a molecular weight of 204.01g/mol. In organic chemistry, it is utilised as an important intermediate in the synthesis process.

Methoxy benzene: synthesis and applicationsJun 18, 2023

Methoxy benzene: synthesis and applications

Anisole, commonly known as methoxybenzene, has the molecular formula CH3OC6H5. It does not have an odour, but it has the appearance of anise seed, and some of its derivatives are utilised in fragrances, both natural and artificial. As a scented liquid used in perfume, flavourings, insecticides, and solvents.

Chloromethyl: compounds, synthesis and safetyJun 11, 2023

Chloromethyl: compounds, synthesis and safety

In the field of organic chemistry, a functional group known as the chloromethyl group (CH2Cl) can be found. In the formula for the methyl group (CH3), one hydrogen atom was replaced with a chlorine atom, which resulted in the creation of a new chemical entity that was subsequently given a new name.

Benzene Compounds: Chemical structure and derived compounds Aug 7, 2022

Benzene Compounds: Chemical structure and derived compounds

The most fundamental organic chemical is benzene, which belongs to the group of aromatic hydrocarbons. In crude oil, you may find naturally occurring benzene, as well as many other fundamental petrochemicals.

Chlorides: Structure, primary types and applicationsAug 5, 2022

Chlorides: Structure, primary types and applications

Chlorides are the negatively charged ions formed by chlorine (Cl-). To this end, chlorides are widely defined as any material containing chlorine. This category includes chlorine salts and acids such as hydrochloric acid.