Basic information
- CAS
16732-70-0- Standard SMILES
CCOC(=O)c1cc2cc(Br)ccc2[nH]1- InChIKey
LWRLKENDQISGEU-UHFFFAOYSA-N- Molecular formula
- C11H10BrNO2
- Average molar mass
- 268.11 g/mol
- Monoisotopic mass
- 266.98949066
Names & identifiers
- Preferred name
- Ethyl 5-Bromoindole-2-carboxylate
- IUPAC
- ethyl 5-bromo-1H-indole-2-carboxylate
- English name
- Ethyl 5-Bromoindole-2-carboxylate
- Molecular formula
- C11H10BrNO2
- Molecular weight
- 268.11
Names & synonyms
Ethyl 5-Bromoindole-2-carboxylateRefChem:595726680-051-916732-70-0ethyl 5-bromo-1H-indole-2-carboxylate5-Bromoindole-2-carboxylic acid ethyl ester2-(Ethoxycarbonyl)-5-bromo-indoleMFCD000227011H-Indole-2-carboxylic acid, 5-bromo-, ethyl ester5-BROMO-2-CARBETHOXYINDOLEOprea1_577377DTXSID70293321
Show more names
5-Br-ICA-OEt5-BROMO-2-INDOLECARBOXYLICEthyl-5-Bromo -2-carboxy late6-Mercapto-2,4-dimethyl-anisol-Ethyl bromoindole-2-carboxylateEthy 5-Bromoindole-2-carboxylate
STK394986ethyl5-bromo-1H-indole-2-carboxylateCS-W002128HY-W002128AC-3603FA-07325-Bromo-1H-indole-2-carboxylic acid ethyl ester5-Bromoindole-2-carboxylicacidethylester
Database identifiers
- CAS
16732-70-0- PubChem CID
- 259091
- DTXSID
DTXSID70293321- EC Number
- 680-051-9
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 165 °C · 165 °C
- Boiling point
- 394.7 · 394.7±22.0 °C(Predicted)
- Density
- 1.554 · 1.554±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Acetone
- pka
- 14.05 · 14.05±0.30(Predicted)
- form
- Solid
- color
- White to Orange to Green
- InChI
- InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
- InChIKey
- LWRLKENDQISGEU-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(Br)C=C2)C=C1C(OCC)=O
- CAS DataBase Reference
- 16732 · 16732-70-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesEthyl 5-Bromoindole-2-carboxylate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
50 records
Compound notes
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