6-bromoisoindolin-1-one
- Iupac Name：6-bromo-2,3-dihydroisoindol-1-one
- CAS No.: 675109-26-9
- Molecular Weight：212.046
- Modify Date.: 2022-11-23 21:50
- Introduction:
6-Bromoisoindolin-1-one, with the chemical formula C8H5BrNO and CAS registry number 675109-26-9, is a compound known for its potential applications in various fields. This solid compound, also referred to as 6-Bromoisoindolinone, is characterized by its bromine functional group attached to an isoindolinone ring. It may have potential uses in pharmaceutical research and organic synthesis due to its unique structure. Further studies are needed to explore its specific properties and potential applications.
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1. Names and Identifiers
- 1.1 Name
- 6-bromoisoindolin-1-one
- 1.2 Synonyms
1H-Isoindol-1-one, 6-broMo-2,3-dihydro- 6-Bromo-1-isoindolinone 6-broMo-2,3-dihydro-1H-isoindol-1-one 6-BroMo-2,3-dihydro-isoindol-1-one 6-bromo-2,3-dihydroisoindol-1-one 6-Bromo-2,3-dihydroisoindolin-1-one
- 1.3 CAS No.
- 675109-26-9
- 1.4 CID
- 22220919
- 1.5 Molecular Formula
- C8H6BrNO (isomer)
- 1.6 Inchi
- InChI=1S/C8H6BrNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)
- 1.7 InChIkey
- HYTCKZQYVIURAW-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1C2=C(C=C(C=C2)Br)C(=O)N1
- 1.9 Isomers Smiles
- C1C2=C(C=C(C=C2)Br)C(=O)N1
2. Properties
- 2.1 Density
- 1.666
- 2.1 Melting point
- 270-276°C
- 2.1 Boiling point
- 431.694°C at 760 mmHg
- 2.1 Refractive index
- 1.625
- 2.1 Flash Point
- 214.881°C
- 2.1 PSA
- 29.10000
- 2.1 logP
- 2.02130
- 2.1 pKa
- 13.87±0.20(Predicted)
- 2.2 StorageTemp
- Sealed in dry,Room Temperature
3. Safety and Handling
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Acute toxicity - Dermal, Category 4
Acute toxicity - Inhalation, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
675109-26-9Total: 6 Synthesis Route
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Literatures:
Maugeri, Caterina; Alisi, Maria A.; Apicella, Claudia; Cellai, Luciano; Dragone, Patrizia; Fioravanzo, Elena; Florio, Saverio; Furlotti, Guido; Mangano, Giorgina; Ombrato, Rosella; Luisi, Renzo; Pompei, Raffaello; Rincicotti, Vito; Russo, Vincenzo; Vitiello, Marco; Cazzolla, Nicola
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 6 p. 3091 - 3107
Yield: ~43%
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7. Computational chemical data
- Molecular Weight: 212.046g/mol
- Molecular Formula: C8H6BrNO
- Compound Is Canonicalized: True
- XLogP3-AA: 1.5
- Exact Mass: 210.96328
- Monoisotopic Mass: 210.96328
- Complexity: 183
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 29.1
- Heavy Atom Count: 11
- 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: AAADcYByIAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgBQAAABrADBmAQwAILAAACIAiFSEACCAAAkAAQIiIEIBOgIIDKAlRGEIQhghgCIi5cciICOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==
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