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Molecule
Trimellitic Anhydride Chloride
CAS: 1204-28-0 · C9H3ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1204-28-0
- Molecular Formula
- C9H3ClO4
- Molecular Mass
- 210.57 g/mol
Identifiers
CAS Registry Number
1204-28-0
SMILES
O=C(Cl)c1ccc2c(c1)C(=O)OC2=O
InChI Key
NJMOHBDCGXJLNJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H3ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H
Names and Synonyms
- Trimellitic Anhydride Chloride Synonym
- 5-Isobenzofurancarbonyl chloride, 1,3-dihydro-1,3-dioxo- Synonym
- Phthalic anhydride, 4-(chloroformyl)- Synonym
- 1,3-Dihydro-1,3-dioxo-5-isobenzofurancarbonyl chloride Synonym
- Trimellitic anhydride monoacid chloride Synonym
- Trimellitic anhydride chloride Synonym
- 4-(Chloroformyl)phthalic anhydride Synonym
- Trimellitic anhydride acid chloride Synonym
- 4-(Chlorocarbonyl)phthalic anhydride Synonym
- Trimellitic acid anhydride 4-monoacid chloride Synonym
- 1,3-Benzofurandione-5-carbonyl chloride Synonym
- Trimellitic acid anhydride chloride Synonym
- Anhydrotrimellitic acid chloride Synonym
- Trimellitic anhydride monochloride Synonym
- 1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carbonyl chloride Synonym
- NSC 89728 Synonym
- 1,3-Dioxo-2-benzofuran-5-carbonyl chloride Synonym
- 1,3-Dioxo-1,3-dihydro-isobenzofuran-5-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.57 g/mol | CAS Common Chemistry |
| 210.57199999999997 g/mol | RDKit | |
| 210.572 g/mol | RDKit | |
| 210.569 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimellitic_anhydride_chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C2C(=O)OC(=O)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H3ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NJMOHBDCGXJLNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Trimellitic anhydride chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 1.3761999999999999 | RDKit |
| 1.3762 | RDKit | |
| Molar Refractivity | 46.371500000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.971986256 g/mol | RDKit |
| Boiling Point | 162-164 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 210.57 g/mol. Edit any field — others recompute live.
