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2-(4-Chloro-3-Nitrobenzoyl)Benzoic Acid
CAS: 85-54-1 | C14H8ClNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-54-1
Molecular Formula:
C14H8ClNO5
Molecular Mass:
305.67 g/mol
Names and Synonyms:
2-(4-Chloro-3-Nitrobenzoyl)Benzoic Acid
Benzoic acid, 2-(4-chloro-3-nitrobenzoyl)-
Benzoic acid, o-(4-chloro-3-nitrobenzoyl)-
2-(4-Chloro-3-nitrobenzoyl)benzoic acid
3′-Nitro-4′-chlorobenzoylbenzoic acid
4-Chloro-3-nitrobenzophenone-2′-carboxylic acid
2-(3-Nitro-4-chlorobenzoyl)benzoic acid
2-[(4-Chloro-3-nitrophenyl)carbonyl]benzoic acid
NSC 15366
2-(4′-Chloro-3′-nitrobenzoyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
Key Properties
Melting Point
200.5-201 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.67 g/mol | CAS Common Chemistry |
| 305.673 g/mol | RDKit | |
| 305.00910003599995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(Cl)C(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=RITAQDHCJBLSSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200.5-201 °C | CAS Common Chemistry |
| Name | 2-(4-Chloro-3-nitrobenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.50999999999999 Ų | RDKit |
| LogP | 3.1774000000000022 | RDKit |
| Molar Refractivity | 74.94020000000002 | RDKit |
