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2-Benzylacrylic Acid
CAS: 5669-19-2 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5669-19-2
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
2-Benzylacrylic Acid
Benzenepropanoic acid, α-methylene-
Hydrocinnamic acid, α-methylene-
α-Methylenebenzenepropanoic acid
2-Benzylacrylic acid
α-Benzylacrylic acid
2-Methylene-3-phenylpropanoic acid
NSC 192640
2-Benzylprop-2-enoic acid
Identifiers:
SMILES:
C=C(Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
Key Properties
Boiling Point
170-174 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
68-69 °C
CAS Common Chemistry
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 | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999996 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 170-174 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RYNDYESLUKWOEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | 2-Benzylacrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8699 | RDKit |
| Molar Refractivity | 46.921800000000026 | RDKit |
