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5-Bromoindazole structure
5-Bromoindazole structure

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: ToxicT,HarmfulXn
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

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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