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3-Chlorophthalic Anhydride
CAS: 117-21-5 | C8H3ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-21-5
Molecular Formula:
C8H3ClO3
Molecular Mass:
182.56 g/mol
Names and Synonyms:
3-Chlorophthalic Anhydride
1,3-Isobenzofurandione, 4-chloro-
Phthalic anhydride, 3-chloro-
4-Chloro-1,3-isobenzofurandione
3-Chlorophthalic anhydride
3-Chlorophthalic acid anhydride
NSC 122937
4-Chloroisobenzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2c(Cl)cccc21
InChI:
InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
Key Properties
Melting Point
124.80 °C
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 | 182.56 g/mol | CAS Common Chemistry |
| 182.56199999999998 g/mol | RDKit | |
| 181.97707163599998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Chlorophthalic_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C=2C(Cl)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UERPUZBSSSAZJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.80 °C | CAS Common Chemistry |
| Name | 3-Chlorophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.6506 | RDKit |
| Molar Refractivity | 41.198000000000015 | RDKit |
