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Phenylsuccinic Acid
CAS: 635-51-8 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635-51-8
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Phenylsuccinic Acid
Butanedioic acid, 2-phenyl-
Succinic acid, phenyl-
Butanedioic acid, phenyl-
2-Phenylbutanedioic acid
Phenylsuccinic acid
2-Phenylsuccinic acid
α-Phenylsuccinic acid
DL-Phenylsuccinic acid
(RS)-Phenylsuccinic acid
(±)-2-Phenylsuccinic acid
NSC 11342
NSC 16635
(±)-Phenylsuccinic acid
Identifiers:
SMILES:
O=C(O)CC(C(=O)O)c1ccccc1
InChI:
InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
Key Properties
Boiling Point
151-153 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
167 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1277 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 151-153 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C(=O)O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LVFFZQQWIZURIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | Phenylsuccinic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.3295000000000001 | RDKit |
| Molar Refractivity | 49.071600000000025 | RDKit |
