5-Bromo-4-chloro-3-indolyl acetate
Basic information
- CAS
3252-36-6- Standard SMILES
CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12- InChIKey
WPWLFFMSSOAORQ-UHFFFAOYSA-N- Molecular formula
- C10H7BrClNO2
- Average molar mass
- 288.52 g/mol
- Monoisotopic mass
- 286.93487
Overview
5-bromo-4-chloro-3-indolyl acetate is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has a role as a chromogenic compound. It is an acetate ester, a chloroindole and a bromoindole. It is functionally related to an indoxyl.
Names & identifiers
- Preferred name
- 5-Bromo-4-chloro-3-indolyl acetate
- IUPAC
- (5-bromo-4-chloro-1H-indol-3-yl) acetate
- English name
- 5-BROMO-4-CHLORO-3-INDOLYL ACETATE
- Molecular formula
- C10H7BrClNO2
- Molecular weight
- 288.53
Names & synonyms
5-Bromo-4-chloro-3-indolyl acetate3252-36-6BCDA5-Bromo-4-chloroindoxyl acetateCHEBI:90149DTXSID60186238RefChem:102173DTXCID701087295-bromo-4-chloro-1H-indol-3-yl acetate(5-bromo-4-chloro-1H-indol-3-yl) acetateMFCD00037932Esterase chromogenic substrate-1
Show more names
X-3-ACETATEInhibitor,BCDA,inhibit5-bromo-4-chloroindoxylacetate5-BROMO-4-CHLORO-INDOLYL ACETATE5-Bromo-4-chloroindolyl-N-acetate5-Bromo-4-chloro-3-indoxyl acetate3- acetoxy-5-broMo -4-chloro indole
SCHEMBL1544663-Acetoxy-4-chloro-5-bromoindoleTD8107HY-52112SY021723B4830B-6244X-Acetate;X-3-acetate;5-Bromo-4-chloro-3-indolyl acetate;Acetic acid-(5-bromo-4-chloro-1H-indol-3-yl) ester
Database identifiers
- CAS
3252-36-6- PubChem CID
- 65116
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Melting point
- 106 · 106-107℃
- Boiling point
- 429 ℃ · 429℃
- Density
- 1.721 · 1.721
- Flash point
- 213 ℃ · 213℃
- storage temp.
- -20 °C · -20°C
- solubility
- 50 mg/mL, · ethanol: 50mg/mL, clear, colorless to faintly yellow
- pka
- 14.03 · 14.03±0.30(Predicted)
- form
- powder to crystal
- color
- White to Light yellow
- InChI
- InChI=1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3
- InChIKey
- WPWLFFMSSOAORQ-UHFFFAOYSA-N
- SMILES
- N1C2=C(C(Cl)=C(Br)C=C2)C(OC(=O)C)=C1
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 83 · NA.83
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesA histochemical substrate for esterase.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: An acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl.
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