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(5-Bromo-1H-Indol-3-Yl)Acetic Acid
CAS: 40432-84-6 | C10H8BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40432-84-6
Molecular Formula:
C10H8BrNO2
Molecular Mass:
254.08 g/mol
Names and Synonyms:
(5-Bromo-1H-Indol-3-Yl)Acetic Acid
1H-Indole-3-acetic acid, 5-bromo-
(5-Bromoindol-3-yl)acetic acid
5-Bromo-1H-indole-3-acetic acid
5-Bromo-IAA
5-Bromo-3-indoleacetic acid
2-(5-Bromo-1H-indol-3-yl)acetic acid
NSC 88145
(5-Bromo-1H-indol-3-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChI:
InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
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 | 254.08 g/mol | CAS Common Chemistry |
| 254.083 g/mol | RDKit | |
| 252.973840596 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC(Br)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WTFGHMZUJMRWBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (5-Bromo-1H-indol-3-yl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| LogP | 2.557500000000001 | RDKit |
| Molar Refractivity | 57.33850000000002 | RDKit |
