8-Bromo-1-naphthoic acid
- Iupac Name：8-bromonaphthalene-1-carboxylic acid
- CAS No.: 1729-99-3
- Molecular Weight：251.079
- Modify Date.: 2022-11-23 19:21
1. Names and Identifiers
- 1.1 Name
- 8-Bromo-1-naphthoic acid
- 1.2 Synonyms
1-Naphthalenecarboxylic acid, 8-bromo- 1-Naphthoic acid, 8-bromo- 8-Bromo-1-naphthalenecarboxylic acid 8-BROMO-1-NAPHTHOIC ACID 8-BROMO-1-NAPHTHOIC ACID: TECH. 8-Bromonaphthalene-1-carboxylic acid 8-Bromonaphthalene-1-carboxylic acid, 8-Bromo-1-carboxynaphthalene
- 1.3 CAS No.
- 1729-99-3
- 1.4 CID
- 72873
- 1.5 EINECS(EC#)
- 217-045-9
- 1.6 Molecular Formula
- C11H7BrO2 (isomer)
- 1.7 Inchi
- InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)
- 1.8 InChIkey
- DMEZDDHJCUHENA-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC2=C(C(=C1)C(=O)O)C(=CC=C2)Br
- 1.10 Isomers Smiles
- C1=CC2=C(C(=C1)C(=O)O)C(=CC=C2)Br
2. Properties
- 2.1 Density
- 1.648
- 2.1 Melting point
- 169-171 oC
- 2.1 Boiling point
- 421.2 °C at 760 mmHg
- 2.1 Refractive index
- 1.697
- 2.1 Flash Point
- 208.5 °C
- 2.1 Precise Quality
- 249.96300
- 2.1 PSA
- 37.30000
- 2.1 logP
- 3.30050
- 2.1 Appearance
- Red Powder
- 2.2 pKa
- 2.02±0.10(Predicted)
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- 36/37/38
- 3.1 Safety Statements
- S24/25
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H319 Causes serious eye irritation |
| 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. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
1729-99-3Total: 5 Synthesis Route
8. Computational chemical data
- Molecular Weight: 251.079g/mol
- Molecular Formula: C11H7BrO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 249.96294
- Monoisotopic Mass: 249.96294
- Complexity: 229
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 37.3
- Heavy Atom Count: 14
- 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: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgBACAABrACAmAAwCMAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyOCOgAACEAAQgAAAAAQgACEAAAAAAAAAAA==
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