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Molecule
(5-Bromo-1H-Indol-3-Yl)Acetic Acid
CAS: 40432-84-6 · C10H8BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40432-84-6
- Molecular Formula
- C10H8BrNO2
- Molecular Mass
- 254.08 g/mol
Identifiers
CAS Registry Number
40432-84-6
SMILES
O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChI Key
WTFGHMZUJMRWBK-UHFFFAOYSA-N
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)
Names and Synonyms
- (5-Bromo-1H-Indol-3-Yl)Acetic Acid Common Name
- 1H-Indole-3-acetic acid, 5-bromo- Synonym
- (5-Bromoindol-3-yl)acetic acid Synonym
- 5-Bromo-1H-indole-3-acetic acid Synonym
- 5-Bromo-IAA Synonym
- 5-Bromo-3-indoleacetic acid Synonym
- 2-(5-Bromo-1H-indol-3-yl)acetic acid Synonym
- NSC 88145 Synonym
- (5-Bromo-1H-indol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.08 g/mol | CAS Common Chemistry |
| 254.083 g/mol | RDKit | |
| 255.091 g/mol | chempirical lib | |
| 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 |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 2.557500000000001 | RDKit |
| 2.5575 | RDKit | |
| Molar Refractivity | 57.33850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 252.973840596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 254.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8BrNO2.
