Productschevron_right
Bromideschevron_right
99586-31-9

99586-31-9

2-(3-Bromophenyl)-1,3-benzoxazole

Synonyms
  • 2-(3-bromophenyl)-1,3-benzoxazole
  • 99586-31-9
  • 2-(3-bromophenyl)benzo[d]oxazole
  • 2-(3-bromophenyl)benzoxazole
  • Cambridge id 5804199
Molecular Formula
C13H8BrNO

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
C13H8BrNO
Iupac Name
2-(3-bromophenyl)-1,3-benzoxazole
Canonical Smiles
C1=CC=C2C(=C1)N=C(O2)C3=CC(=CC=C3)Br
StdInChi
InChI=1S/C13H8BrNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
StdInChiKey
KHEXVASQRAJENK-UHFFFAOYSA-N
Molecular Weight
274.11
Exact Mass
272.97893
Average Mass
274.113 Da
Monoisotopic Mass
272.97893
Boiling Point
349.9±25.0 °C at 760 mmHg
Flash Point
165.4±23.2 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
57.1±3.0 kJ/mol
Refractive Index
1.659
Molar Refractivity
66.8±0.3 cm3
Polar Surface Area
26 Ų
Polarizability
26.5±0.5 10-24cm3
Surface Tension
50.7±3.0 dyne/cm
Molar Volume
181.0±3.0 cm3
xLogP3AA
4.1
Acd LogP
4.98
Acd LogD Ph55
4.38
Acd Bcf Ph55
1249.10
Acd Koc Ph55
5729.79
Acd LogD Ph74
4.38
Acd Bcf Ph74
1249.13
Acd Koc Ph74
5729.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
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
2
H Bond Donors
0
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
248
Compound is Canonicalized
Yes

Related Article(s)

Iodobenzene: Synthesis, reactions, environmental exposure, safety and applicationsJun 26, 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 19, 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.

Bromophenols: types and applicationsJun 5, 2023

Bromophenols: types and applications

Bromophenols are the products obtained from the halogenation of phenol by electrophilic bromine. It is a powder that can range in colour from tan to orange, and it is used as an indicator of acid and base.

Bromides: History, sources, types, applications and hazards Aug 11, 2022

Bromides: History, sources, types, applications and hazards

Bromine is located in the periodic table's halogens group, and its negatively charged form (Br) is an ion known as a bromide ion. Bromides that are colourless and have a wide range of uses, including anticonvulsants, flame retardants, and cell stains.

Methylphenol: Common isomers, structure, synthesis, applications and natural sourcesJun 29, 2022

Methylphenol: Common isomers, structure, synthesis, applications and natural sources

Methylphenol is an aromatic compound with a chemical structure represented by the formula CH3C6H4(OH). Its molar mass is 108.140 gmol and these compounds exist in both liquid and solid state.