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Molecule
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
Identifiers
CAS Registry Number
85-54-1
SMILES
O=C(O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
RITAQDHCJBLSSL-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(4-Chloro-3-Nitrobenzoyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-(4-chloro-3-nitrobenzoyl)- Synonym
- Benzoic acid, o-(4-chloro-3-nitrobenzoyl)- Synonym
- 2-(4-Chloro-3-nitrobenzoyl)benzoic acid Synonym
- 3′-Nitro-4′-chlorobenzoylbenzoic acid Synonym
- 4-Chloro-3-nitrobenzophenone-2′-carboxylic acid Synonym
- 2-(3-Nitro-4-chlorobenzoyl)benzoic acid Synonym
- 2-[(4-Chloro-3-nitrophenyl)carbonyl]benzoic acid Synonym
- NSC 15366 Synonym
- 2-(4′-Chloro-3′-nitrobenzoyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.67 g/mol | CAS Common Chemistry |
| 305.673 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 |
| 97.51 Ų | RDKit | |
| 92.67 Ų | chempirical lib | |
| LogP | 3.1774000000000022 | RDKit |
| 3.1774 | RDKit | |
| Molar Refractivity | 74.94020000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 305.00910003599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 305.67 g/mol. Edit any field — others recompute live.
