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Molecule
Benzoic Acid, 4-(Cyanomethyl)-, Methyl Ester
CAS: 76469-88-0 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76469-88-0
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
76469-88-0
SMILES
COC(=O)c1ccc(CC#N)cc1
InChI Key
XRZGMNGGCZTNGE-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
Names and Synonyms
- Benzoic Acid, 4-(Cyanomethyl)-, Methyl Ester Synonym
- Benzoic acid, 4-(cyanomethyl)-, methyl ester Synonym
- p-Toluic acid, α-cyano-, methyl ester Synonym
- Methyl 4-cyanomethylbenzoate Synonym
- Methyl p-(cyanomethyl)benzoate Synonym
- Methyl α-cyano-p-toluate Synonym
- [p-(Methoxycarbonyl)phenyl]acetonitrile Synonym
- 4-Cyanomethylbenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.187 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C(C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRZGMNGGCZTNGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-(cyanomethyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.53928 | RDKit |
| 1.5393 | RDKit | |
| Molar Refractivity | 47.09850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
| Boiling Point | 150-155 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
