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Home> Encyclopedia >   /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Organic Intermediates
6-Bromo-1,3-dihydro-2H-indol-2-one structure
6-Bromo-1,3-dihydro-2H-indol-2-one structure

6-Bromo-1,3-dihydro-2H-indol-2-one

Iupac Name:6-bromo-1,3-dihydroindol-2-one
CAS No.: 99365-40-9
Molecular Weight:212.046
Modify Date.: 2022-11-23 19:19
Introduction: 6-Bromo-2-Oxindole is an indolinone derivative used for the preparation of p38α inhibitors as potential antiinflammatories. 6-Bromo-1,3-dihydro-2H-indol-2-oneSupplier View more+
1. Names and Identifiers
1.1 Name
6-Bromo-1,3-dihydro-2H-indol-2-one
1.2 Synonyms

6-Bromo-1,3-dihydro-2H-indol-2-one 6-BROMO-1,3-DIHYDRO-INDOL-2-ONE 6-Bromo-2-indolinone 6-BROMO-2-OXINDOLE 6-BROMO-2-OXYINDOLE 6-BROMOOXINDOLE 6-Bromooxoindole 6-Bromoxoindole BROMOOXINDOLE (6-)

1.3 CAS No.
99365-40-9
1.4 CID
2773289
1.5 EINECS(EC#)
1312995-182-4
1.6 Molecular Formula
C8H6BrNO (isomer)
1.7 Inchi
InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
1.8 InChkey
JARRYVQFBQVOBE-UHFFFAOYSA-N
1.9 Canonical Smiles
C1C2=C(C=C(C=C2)Br)NC1=O
1.10 Isomers Smiles
C1C2=C(C=C(C=C2)Br)NC1=O
2. Properties
2.1 Density
1.666
2.1 Melting point
217-221℃
2.1 Boiling point
343.6°Cat760mmHg
2.1 Refractive index
1.698
2.1 Flash Point
161.6°C
2.1 Precise Quality
210.96300
2.1 PSA
29.10000
2.1 logP
2.08170
2.1 Appearance
light yelllow crystal
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
Light yelllow crystal
2.4 pKa
13.39±0.20(Predicted)
2.5 Water Solubility
Slightly soluble in water.
2.6 StorageTemp
0-10°C
3. Use and Manufacturing
3.1 Usage
6-Bromo-2-Oxindole is an indolinone derivative used for the preparation of p38α inhibitors as potential antiinflammatories. 6-Bromo-1,3-dihydro-2H-indol-2-oneSupplier
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36/37/39
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
4.1 WGK Germany
3
4.1 Safety
Hazard Codes XiRisk Statements 36/37/38Safety Statements 26-36/37/39WGK Germany 3 Hazard Note Irritant
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
6-Bromooxindole derivative is used in the preparation of p38alpha inhibitors as potential anti- inflammatories. It is used as an intermediate in pharmaceuticals.
10. Computational chemical data
  • Molecular Weight: 212.046g/mol
  • Molecular Formula: C8H6BrNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • 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: AAADcYByIAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgBQAAABrAiBmAAwwILAAACIAiVSUACCAAAhAgQIiAEAZKgIIDLAlZGEIAhglADIyhcciICOAgAAAAECAAAEAAAAAgQAAAAAAAAAAA==
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