8-bromo-4-chloroquinazoline
- Iupac Name：8-bromo-4-chloroquinazoline
- CAS No.: 125096-72-2
- Molecular Weight：243.4878
- Modify Date.: 2022-11-23 20:58
1. Names and Identifiers
- 1.1 Name
- 8-bromo-4-chloroquinazoline
- 1.2 Synonyms
8-broMo-4-chloro-4a,8a-dihydroquinazoline 8-bromo-4-chloroquinazoline 8-bromo-4-chloroquizoline Quinazoline, 8-bromo-4-chloro-
- 1.3 CAS No.
- 125096-72-2
- 1.4 CID
- 14397530
- 1.5 Molecular Formula
- C8H4BrClN2 (isomer)
- 1.6 Inchi
- InChI=1S/C8H4BrClN2/c9-6-3-1-2-5-7(6)11-4-12-8(5)10/h1-4H
- 1.7 InChkey
- NVMDCMMESVPNHN-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC2=C(C(=C1)Br)N=CN=C2Cl
- 1.9 Isomers Smiles
- C1=CC2=C(C(=C1)Br)N=CN=C2Cl
2. Properties
- 2.1 Density
- 1.762
- 2.1 Boiling point
- 339.7 °C at 760 mmHg
- 2.1 Refractive index
- 1.691
- 2.1 Flash Point
- 159.2 °C
- 2.1 Precise Quality
- 241.92500
- 2.1 PSA
- 25.78000
- 2.1 logP
- 3.04570
- 2.1 pKa
- -0.27±0.50(Predicted)
3. Safety and Handling
- 3.1 Specification
-
8-Bromo-4-chloroquinazoline (CAS NO.125096-72-2) is also named as Quinazoline, 8-bromo-4-chloro- .
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Computational chemical data
- Molecular Weight: 243.4878g/mol
- Molecular Formula: C8H4BrClN2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.2
- Exact Mass: 241.92464
- Monoisotopic Mass: 241.92464
- Complexity: 167
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 25.8
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBzAAAEEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAJAAAABrAqBHiQ10PYIEACgAyRjZACCgCkxBKQJ2CAoRriIKKLB29GEJAhogAJIyjcQgAAOAAAAEAACAAgAAAAgAAQAEAAAAAAAAA==
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