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Molecule
4-Butoxybenzonitrile
CAS: 5203-14-5 · C11H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5203-14-5
- Molecular Formula
- C11H13NO
- Molecular Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
5203-14-5
SMILES
CCCCOc1ccc(C#N)cc1
InChI Key
RRGQINKVTNAIBB-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3
Names and Synonyms
- 4-Butoxybenzonitrile Systematic Name
- Benzonitrile, 4-butoxy- Synonym
- Benzonitrile, p-butoxy- Synonym
- 4-Butoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.231 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRGQINKVTNAIBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 4-Butoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 2.7371800000000013 | RDKit |
| 2.7372 | RDKit | |
| Molar Refractivity | 51.56000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 175.099714036 g/mol | RDKit |
| Boiling Point | 146-148 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 175.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO.
