Back to Search
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
Names and Synonyms:
Trimellitic Anhydride Chloride
5-Isobenzofurancarbonyl chloride, 1,3-dihydro-1,3-dioxo-
Phthalic anhydride, 4-(chloroformyl)-
1,3-Dihydro-1,3-dioxo-5-isobenzofurancarbonyl chloride
Trimellitic anhydride monoacid chloride
Trimellitic anhydride chloride
4-(Chloroformyl)phthalic anhydride
Trimellitic anhydride acid chloride
4-(Chlorocarbonyl)phthalic anhydride
Trimellitic acid anhydride 4-monoacid chloride
1,3-Benzofurandione-5-carbonyl chloride
Trimellitic acid anhydride chloride
Anhydrotrimellitic acid chloride
Trimellitic anhydride monochloride
1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carbonyl chloride
NSC 89728
1,3-Dioxo-2-benzofuran-5-carbonyl chloride
1,3-Dioxo-1,3-dihydro-isobenzofuran-5-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc2c(c1)C(=O)OC2=O
InChI:
InChI=1S/C9H3ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H
Key Properties
Boiling Point
162-164 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
68 °C @ Solvent: Hexane
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 | 210.57 g/mol | CAS Common Chemistry |
| 210.57199999999997 g/mol | RDKit | |
| 209.971986256 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimellitic_anhydride_chloride | CAS Common Chemistry |
| Boiling Point | 162-164 °C @ Press: 1 Torr | 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 |
| LogP | 1.3761999999999999 | RDKit |
| Molar Refractivity | 46.371500000000005 | RDKit |
