5-Bromoindazole
- Iupac Name：5-bromo-1H-indazole
- CAS No.：53857-57-1
- Molecular Weight：197.032
1. Names and Identifiers
- 1.1 Name
- 5-Bromoindazole
- 1.2 Synonyms
1H-Indazole, 5-bromo- 4-BROMOIMIDAZOLE 5-BROMO-1H-INDAZOLE 5-Bromoindazole-2 MFCD00047021 SW-4 SWF-4
- 1.3 CAS No.
- 53857-57-1
- 1.4 CID
- 761929
- 1.5 Molecular Formula
- C7H5BrN2 (isomer)
- 1.6 Inchi
- InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
- 1.7 InChkey
- STVHMYNPQCLUNJ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC2=C(C=C1Br)C=NN2
- 1.9 Isomers Smiles
- C1=CC2=C(C=C1Br)C=NN2
2. Properties
- 3.1 Density
- 1.77
- 3.1 Melting point
- 123-124℃
- 3.1 Boiling point
- 333.8 oC at 760 mmHg
- 3.1 Refractive index
- 1.728
- 3.1 Flash Point
- 155.7 oC
- 3.1 Precise Quality
- 195.96400
- 3.1 PSA
- 28.68000
- 3.1 logP
- 2.32540
- 3.1 Appearance
- White to Light yellow to Light orange powder to crystal
- 3.2 Chemical Properties
- White to light brown solid 5-Bromoindazole Preparation Products And Raw materials Raw materials
- 3.3 Color/Form
- Pale-yellow to Yellow-brown Solid
- 3.4 pKa
- 12.74±0.40(Predicted)
- 3.5 StorageTemp
- Sealed in dry,Room Temperature
3. Use and Manufacturing
- 4.1 Storage
- Ambient temperatures.
4. Safety and Handling
- 5.1 Symbol
- GHS05, GHS07
- 5.1 Hazard Codes
- Xn
- 5.1 Signal Word
- Danger
- 5.1 Risk Statements
- R22;R36/37/38
- 5.1 Safety Statements
- S22;S26;S36/37/39
- 5.1 Hazard Declaration
- H302-H318
- 5.1 RIDADR
- UN 2811 6.1/PG 3
- 5.1 Caution Statement
- P280-P305 + P351 + P338
- 5.1 WGK Germany
- 3
- 5.1 RTECS
- NI3517450
- 5.1 Safety
-
Hazard Codes: 
T,
Xn
Risk Statements: 25-36/37/38-22-41
R25: Toxic if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
R22: Harmful if swallowed.
R41: Risk of serious damage to the eyes.
Safety Statements: 26-36-36/37/39-22-39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S22: Do not breathe dust.
S39: Wear eye / face protection.
WGK Germany: 3
Hazard Note of 5-Bromoindazole (CAS NO.53857-57-1): Harmful
- 5.2 Specification
-
5-Bromoindazole (CAS NO.), its Synonyms are 5-Bromo-1H-indazole ; 4-Bromoimidazole ; 5-Bromo-1H-indazole 97% ; 5-Bromo-1H-indazole ,98% .
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Serious eye damage, Category 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H302 Harmful if swallowed H318 Causes serious eye damage |
| 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/\u2026if 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. P310 Immediately call a POISON CENTER/doctor/\u2026 |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
53857-57-1Total: 21 Synthesis Route
8. Other Information
- 8.0 Chemical Properties
- White to light brown solid
9. Computational chemical data
- Molecular Weight：197.032g/mol
- Molecular Formula：C7H5BrN2
- Compound Is Canonicalized：True
- XLogP3-AA：
- Exact Mass：195.96361
- Monoisotopic Mass：195.96361
- Complexity：129
- Rotatable Bond Count：0
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：1
- Topological Polar Surface Area：28.7
- Heavy Atom Count：10
- 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
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