5-Bromo-1-methylisatin
Basic information
- CAS
2058-72-2- Standard SMILES
CN1C(=O)C(=O)c2cc(Br)ccc21- InChIKey
GEEDYJPPYNIZLX-UHFFFAOYSA-N- Molecular formula
- C9H6BrNO2
- Average molar mass
- 240.05 g/mol
- Monoisotopic mass
- 238.95819
Names & identifiers
- Preferred name
- 5-Bromo-1-methylisatin
- IUPAC
- 5-bromo-1-methylindole-2,3-dione
- English name
- 5-Bromo-1-methylisatin
- Molecular formula
- C9H6BrNO2
- Molecular weight
- 240.05
Names & synonyms
5-Bromo-1-methylisatinRefChem:532845811-795-62058-72-25-BROMO-1-METHYLINDOLINE-2,3-DIONE5-bromo-1-methyl-1H-indole-2,3-dione5-bromo-1-methylindole-2,3-dioneMFCD004563131H-Indole-2,3-dione, 5-bromo-1-methyl-5-Bromo-1-methyl-indole-2,3-dioneINDOLE-2,3-DIONE, 5-BROMO-1-METHYL-5-bromo-1-methyl-2,3-dihydro-1H-indole-2,3-dione
Show more names
1-Methyl-5-bromoindoline-2,3-dione1-Methyl-5-bromo-2,3-indolinedione5-Bromo-1-methyl-2,3-indolinedione1-Methyl-5-bromo-1H-indole-2,3-dione
SMSF0004447STK397405AKOS000245357SB662115-bromo-1-methylbenzo[d]azoline-2,3-dioneCS-0041627EU-0007152EN300-235854
Database identifiers
- CAS
2058-72-2- PubChem CID
- 16357
- DTXSID
DTXSID20174590- EC Number
- 811-795-6
- Nikkaji
- J62.671F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Melting point
- 169 to · 169.0 to 173.0 °C
- Boiling point
- 362.6 · 362.6±44.0 °C(Predicted)
- Density
- 1.729 · 1.729±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- -3.33 · -3.33±0.20(Predicted)
- color
- White to Yellow to Orange
- InChI
- 1S/C9H6BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
- InChIKey
- GEEDYJPPYNIZLX-UHFFFAOYSA-N
- SMILES
- O=C(C1=CC(Br)=CC=C1N2C)C2=O
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- rtecs
- NL7878000
- hs_code
- 2933.99.8290
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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