propyl 2-(1H-indol-3-yl)acetate
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Basic information
- CAS
2122-68-1- Standard SMILES
CCCOC(=O)Cc1c[nH]c2ccccc12- InChIKey
MNSTXDVFCOCNAP-UHFFFAOYSA-N- Molecular formula
- C13H15NO2
- Average molar mass
- 217.26 g/mol
- Monoisotopic mass
- 217.11027872
Names & identifiers
- Preferred name
- propyl 2-(1H-indol-3-yl)acetate
- IUPAC
- propyl 2-(1H-indol-3-yl)acetate
- English name
- 1H-Indole-3-acetic acid propyl ester
- Molecular formula
- C13H15NO2
- Molecular weight
- 217.26
Names & synonyms
propyl 2-(1H-indol-3-yl)acetate2122-68-11H-INDOLE-3-ACETIC ACID PROPYL ESTERMFCD22415258Propyl 2-(3-Indolyl)acetate1H-Indole-3-acetic acid p...propyl2-(1H-indol-3-yl)acetateAKOS017265685PB304921H-Indole-3-acetic acid, propyl esterAS-34758SY097586
Show more names
DB-180863CS-00487431H-Indole-3-acetic acid propyl ester, AldrichCPR
Database identifiers
- CAS
2122-68-1- PubChem CID
- 72207561
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 105 °C · 105 °C
- Boiling point
- 365.7 · 365.7±17.0 °C(Predicted)
- Density
- 1.157 · 1.157±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 16.65 · 16.65±0.30(Predicted)
- form
- solid
- Appearance
- light yellow solid
- InChI
- 1S/C13H15NO2/c1-2-7-16-13(15)8-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,2,7-8H2,1H3
- InChIKey
- MNSTXDVFCOCNAP-UHFFFAOYSA-N
- SMILES
- O=C(OCCC)CC1=CNC2=CC=CC=C12
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
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
- Signal word
- warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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