Back to Search
Molecule
Monomethyl Phthalate
CAS: 4376-18-5 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4376-18-5
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
4376-18-5
SMILES
COC(=O)c1ccccc1C(=O)O
InChI Key
FNJSWIPFHMKRAT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
Names and Synonyms
- Monomethyl Phthalate Synonym
- Methyl hydrogen phthalate Synonym
- 2-(Methoxycarbonyl)benzoic acid Synonym
- NSC 8281 Synonym
- Methyl 2-carboxybenzoate Synonym
- 2-(1-Methoxycarbonyl)benzoic acid Synonym
- 1,2-Benzenedicarboxylic acid, 1-methyl ester Synonym
- Phthalic acid, monomethyl ester Synonym
- 1,2-Benzenedicarboxylic acid, monomethyl ester Synonym
- Phthalic acid, methyl ester Synonym
- D 3 (ester) Synonym
- Monomethyl phthalate Synonym
- Methyl phthalate Synonym
- D 3 Synonym
- o-(Methoxycarbonyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999996 g/mol | RDKit | |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FNJSWIPFHMKRAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | Monomethyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.1714 | RDKit |
| Molar Refractivity | 44.740800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 g/mol | RDKit |
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
Convert
Quick conversion
MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
