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Molecule
1H-Indol-3-Ol, 5-Bromo-, 3-Acetate
CAS: 17357-14-1 · C10H8BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17357-14-1
- Molecular Formula
- C10H8BrNO2
- Molecular Mass
- 254.08 g/mol
Identifiers
CAS Registry Number
17357-14-1
SMILES
CC(=O)Oc1c[nH]c2ccc(Br)cc12
InChI Key
KFTGECHXNQBTNZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3
Names and Synonyms
- 1H-Indol-3-Ol, 5-Bromo-, 3-Acetate Synonym
- 1H-Indol-3-ol, 5-bromo-, 3-acetate Synonym
- Indol-3-ol, 5-bromo-, acetate (ester) Synonym
- 1H-Indol-3-ol, 5-bromo-, acetate (ester) Synonym
- Indol-3-ol, 5-bromo-, acetate Synonym
- Indoxyl, 5-bromo-, acetate Synonym
- 5-Bromindoxyl acetate Synonym
- 5-Bromoindoxyl acetate Synonym
- 3-Acetoxy-5-bromoindole 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(OC1=CNC=2C=CC(Br)=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFTGECHXNQBTNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 1H-Indol-3-ol, 5-bromo-, 3-acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 2.8557000000000006 | RDKit |
| 2.8557 | RDKit | |
| Molar Refractivity | 57.307700000000025 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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200 ppm
180
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| 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.
