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5-Bromo-1H-Indole-3-Butanoic Acid
CAS: 13993-31-2 | C12H12BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13993-31-2
Molecular Formula:
C12H12BrNO2
Molecular Mass:
282.14 g/mol
Names and Synonyms:
5-Bromo-1H-Indole-3-Butanoic Acid
1H-Indole-3-butanoic acid, 5-bromo-
Indole-3-butyric acid, 5-bromo-
5-Bromo-1H-indole-3-butanoic acid
Identifiers:
SMILES:
O=C(O)CCCc1c[nH]c2ccc(Br)cc12
InChI:
InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)
Key Properties
Melting Point
143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.14 g/mol | CAS Common Chemistry |
| 282.137 g/mol | RDKit | |
| 281.005140724 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC1=CNC=2C=CC(Br)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JXXIGLYAOIPPCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | 5-Bromo-1H-indole-3-butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| LogP | 3.3377000000000017 | RDKit |
| Molar Refractivity | 66.57250000000002 | RDKit |
