5-Bromo-4-chloro-(1H-indol-3-yl) butanoate
Basic information
- CAS
129541-43-1- Standard SMILES
CCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12- InChIKey
UKTKOBRRRRODGL-UHFFFAOYSA-N- Molecular formula
- C12H11BrClNO2
- Average molar mass
- 316.58 g/mol
- Monoisotopic mass
- 314.96617
Names & identifiers
- Preferred name
- 5-Bromo-4-chloro-(1H-indol-3-yl) butanoate
- IUPAC
- (5-bromo-4-chloro-1H-indol-3-yl) butanoate
- English name
- 5-Bromo-4-chloro-3-indolyl butyrate
- Molecular formula
- C12H11BrClNO2
- Molecular weight
- 316.58
Names & synonyms
5-Bromo-4-chloro-(1H-indol-3-yl) butanoateRefChem:533636634-181-8129541-43-15-Bromo-4-chloro-3-indolyl butyrate5-Bromo-4-chloro-1H-indol-3-yl butyrate5-bromo-4-chloro-1H-indol-3-yl butanoate5-Bromo-4-chloro-3-indoxyl butyrateButanoic acid, 5-bromo-4-chloro-1H-indol-3-yl ester(5-bromo-4-chloro-1H-indol-3-yl) butanoateMFCD00083261Bacteria chromogenic substrate-1
Show more names
5-Bromo-4-chloro-3-indolyl butyrate >=99%5-Bromo-4-chloro-(1H-indol-3-yl) butyrate5-Bromo-4-chloro-3-indoxyl butyrateX-Butyrate
(5-Bromo-4-chloro-1H-indol-3-yl)butanoateX-BUTYRATESCHEMBL1614924DTXSID00350895CS-M2349AKOS0221805405-BROMO-4-CHLOROINDOXYLBUTYRATEEB31398
Database identifiers
- CAS
129541-43-1- PubChem CID
- 688404
- DTXSID
DTXSID00350895- EC Number
- 634-181-8
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Melting point
- 91 · 91-93 °C
- Boiling point
- 444.1 · 444.1±40.0 °C(Predicted)
- Density
- 1.577 · 1.577±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 50 mg/mL, · acetone: 50mg/mL, clear, colorless
- pka
- 13.7 · 13.70±0.30(Predicted)
- form
- powder
- Appearance
- White to light yellow Solid
- InChI
- 1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3
- InChIKey
- UKTKOBRRRRODGL-UHFFFAOYSA-N
- SMILES
- CCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 83 · NA.83
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 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 CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Applications
Uses5-Bromo-4-chloro-1H-indol-3-yl Butanoate, is an enzyme substrate.
Suppliers
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Related reactions
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Compound notes
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