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Molecule
Benzylmalonic Acid
CAS: 616-75-1 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-75-1
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
616-75-1
SMILES
O=C(O)C(Cc1ccccc1)C(=O)O
InChI Key
JAEJSNFTJMYIEF-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
Names and Synonyms
- Benzylmalonic Acid Synonym
- Propanedioic acid, 2-(phenylmethyl)- Synonym
- Malonic acid, benzyl- Synonym
- Propanedioic acid, (phenylmethyl)- Synonym
- 2-(Phenylmethyl)propanedioic acid Synonym
- 1,1-Ethanedicarboxylic acid, 2-phenyl- Synonym
- Benzylmalonic acid Synonym
- 2-Benzylmalonic acid Synonym
- Malonic acid, 2-benzyl- Synonym
- NSC 8068 Synonym
- 2-Benzylpropanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=JAEJSNFTJMYIEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | Benzylmalonic 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 | 1.0145000000000002 | RDKit |
| 1.0145 | RDKit | |
| 1.07 | chempirical lib | |
| Molar Refractivity | 48.90760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
