Benzeneacetonitrile, a-bromo-2-chloro-
- Iupac Name：2-bromo-2-(2-chlorophenyl)acetonitrile
- CAS No.: 444891-19-4
- Molecular Weight：230.489
- Modify Date.: 2022-11-11 05:49
1. Names and Identifiers
- 1.1 Name
- Benzeneacetonitrile, a-bromo-2-chloro-
- 1.2 Synonyms
(+/-)alpha-bromo-2-(2-chlorophenyl)acetonitrile 2-bromo-2-(2-chlorophenyl)acetonitrile AKOS021407571 bromo-(2-chloro-phenyl)-acetonitrile KRRGHWZMBJGPFK-UHFFFAOYSA-N
- 1.3 CAS No.
- 444891-19-4
- 1.4 CID
- 18934784
- 1.5 Molecular Formula
- C8H5BrClN (isomer)
- 1.6 Inchi
- InChI=1S/C8H5BrClN/c9-7(5-11)6-3-1-2-4-8(6)10/h1-4,7H
- 1.7 InChkey
- KRRGHWZMBJGPFK-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C(=C1)C(C#N)Br)Cl
- 1.9 Isomers Smiles
- C1=CC=C(C(=C1)C(C#N)Br)Cl
2. Properties
- 2.1 PSA
- 23.79000
- 2.1 logP
- 3.29958
3. 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
4. Computational chemical data
- Molecular Weight: 230.489g/mol
- Molecular Formula: C8H5BrClN
- Compound Is Canonicalized: True
- XLogP3-AA: 3.1
- Exact Mass: 228.92939
- Monoisotopic Mass: 228.92939
- Complexity: 174
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 23.8
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYByAAAEEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAJAAAABzAKBGCAwAIAAAACQBiBCAAACAAAgBQAIiAAAAqgIoCKBExCAIAAggAAIiB8AgIAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==
5. Recommended Suppliers
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- Products:3,5-Dibromoanisole,5-Fluoro-2-nitroanisole,Doxorubicin hydrochloride,Diethyl 4-oxoheptanedioate,1,5-Diphenylpenta-1,4-dien-3-one,3,5-Dimethoxy-4-hydroxycinnamic acid
- Tel:86-571-87396430
6. Realated Product Infomation
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