Productschevron_right
351003-20-8

351003-20-8

3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

Synonyms
  • 351003-20-8
  • 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
  • 3-(6-CHLORO-2,3-DIHYDRO-3-OXOBENZO[B][1,4]OXAZIN-4-YL)PROPANENITRILE
  • 3-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanenitrile
  • MFCD01834020
Molecular Formula
C11H9ClN2O2

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
C11H9ClN2O2
Iupac Name
3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
Canonical Smiles
C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC#N
StdInChi
InChI=1S/C11H9ClN2O2/c12-8-2-3-10-9(6-8)14(5-1-4-13)11(15)7-16-10/h2-3,6H,1,5,7H2
StdInChiKey
WLSJNBIUCRGWQJ-UHFFFAOYSA-N
Molecular Weight
236.65
Exact Mass
236.0352552
Average Mass
236.654 Da
Monoisotopic Mass
236.0352552
Boiling Point
537.5±50.0 °C at 760 mmHg
Experimental Melting Point
131 °C
Flash Point
278.9±30.1 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization
81.4±3.0 kJ/mol
Refractive Index
1.579
Molar Refractivity
57.9±0.3 cm3
Polar Surface Area
53.3 Ų
Polarizability
22.9±0.5 10-24cm3
Surface Tension
53.4±3.0 dyne/cm
Molar Volume
174.3±3.0 cm3
Experimental Logp
0.467
xLogP3AA
1.4
Acd LogP
1.59
Acd LogD Ph55
1.55
Acd Bcf Ph55
8.82
Acd Koc Ph55
165.36
Acd LogD Ph74
1.55
Acd Bcf Ph74
8.82
Acd Koc Ph74
165.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Heavy Atom Count
16
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
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
325
Compound is Canonicalized
Yes

Related Article(s)

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.

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.

Aromatic Heterocycles: Introduction, classification and applicationsJul 20, 2022

Aromatic Heterocycles: Introduction, classification and applications

An aromatic heterocycle is a type of cyclic compound that has more than just carbon in it. Most heterocyclic molecules have carbon and other elements like nitrogen, oxygen, or sulphur in their structure.

Amides: Nomenclature, classification, natural sources, synthesis and applicationsJul 16, 2022

Amides: Nomenclature, classification, natural sources, synthesis and applications

Amide is a nitrogen-containing molecule that derives from ammonia or an amine. As a functional group, amides consist of a carbonyl group joined to a nitrogen atom. Carboxylic acids and amines react to produce amides.

Chlorobenzene: Synthesis, applications and safety hazardsJun 22, 2022

Chlorobenzene: Synthesis, applications and safety hazards

Chlorobenzene is an aromatic organic compound with the chemical formula C6H5Cl. It is a flammable liquid that has a clear appearance and smells like almonds to some extent.it is soluble in water but at a lower temperature.