1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate
Basic information
- CAS
3030-06-6- Standard SMILES
CC(=O)Oc1cn(C(C)=O)c2ccc(Br)c(Cl)c12- InChIKey
DSHQTSIXXYZXGR-UHFFFAOYSA-N- Molecular formula
- C12H9BrClNO3
- Average molar mass
- 330.56 g/mol
- Monoisotopic mass
- 328.94543
Names & identifiers
- Preferred name
- 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate
- IUPAC
- (1-acetyl-5-bromo-4-chloroindol-3-yl) acetate
- English name
- 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate
- Molecular formula
- C12H9BrClNO3
- Molecular weight
- 330.56
Names & synonyms
1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate3030-06-61H-Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate (ester)DTXSID80184392EINECS 221-200-6RefChem:429008DTXCID90106883221-200-65-Bromo-4-chloroindoxyl 1,3-diacetateC12H9BrClNO3(1-acetyl-5-bromo-4-chloroindol-3-yl) acetateMFCD00040632
Show more names
1-Acetyl-5-bromo-4-cACETIC ACID-(1-ACETYL-5-B5-Bromo-4-chloroindole-1,3-diacetate5-BROMO-4-CHLORO-3-INDOXY-1, 3-DIACETATE5-BROMO-4-CHLORO-3-INDOXYL-1 3-DIACETATE3 ACETOXY-1-ACETYL-5-BROMO-4-CHLOROINDOLE5-BROMO-4-CHLOROINDOXYL 1,3-DIACETATE, 9 8%N-ACETYL-5-BROMO-4-CHLOROINDOL-3-YL ACETATE
3-acetoxy-1-acetyl-5-bromo-4-chloroindole5-Bromo-4-chloroindolyl 1,3-diacetate5-Bromo-4-chloro-3-indolyl-1,3-diacetateEthanone, 1-[3-(acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]-5-Bromo-4-chloroindoxyl-1,3-diacetate1-Acetyl-5-bromo-4-chloro-3-indolyl AcetateCS-M19035-Bromo-4-chloro-3-indoxyl 1,3-diacetate
Database identifiers
- CAS
3030-06-6- PubChem CID
- 76416
- DTXSID
DTXSID80184392- EC Number
- 221-200-6
- Nikkaji
- J205.337C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 48.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Melting point
- 165 · 165-168 °C (lit.)
- Boiling point
- 429.5 · 429.5±40.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Sparingly), Ethyl Acetate (Slightly), Methanol
- form
- Powder
- color
- Pale Yellow to Dark Yellow
- BRN
- 270885 · 270885
- Stability
- Moisture, Temperature, Light sensitive
- InChI
- InChI=1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3
- InChIKey
- DSHQTSIXXYZXGR-UHFFFAOYSA-N
- SMILES
- C(=O)(N1C2=C(C(Cl)=C(Br)C=C2)C(OC(C)=O)=C1)C
- CAS DataBase Reference
- 3030 · 3030-06-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information1H-Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate (ester): Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 8-10
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- UN 2811
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromo-4-chloroindoxyl 1,3-diacetate was used as starting reagent in the synthesis of 5,5′-dibromo-4,4′-dichloroindigo.
Related reactions
2 records
Compound notes
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