3-Chloro-2-nitrobenzoic acid - CAS 4771-47-5
Catalog: |
BB026367 |
Product Name: |
3-Chloro-2-nitrobenzoic acid |
CAS: |
4771-47-5 |
Synonyms: |
3-chloro-2-nitrobenzoic acid |
IUPAC Name: | 3-chloro-2-nitrobenzoic acid |
Description: | 3-Chloro-2-nitrobenzoic acid (CAS# 4771-47-5) is a useful research chemical. |
Molecular Weight: | 201.56 |
Molecular Formula: | C7H4ClNO4 |
Canonical SMILES: | C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11) |
InChI Key: | VCHSXYHBMFKRBK-UHFFFAOYSA-N |
Boiling Point: | 365.6 °C at 760 mmHg |
Melting Point: | 236-240 °C |
Purity: | 95 % |
Density: | 1.602 g/cm3 |
Solubility: | Insoluble in water |
Appearance: | Off-white crystalline powder. |
Storage: | Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00007087 |
LogP: | 2.46960 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22051966 | 20111101 | Hydrogen-bonded structures of the isomeric compounds of phthalazine with 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 4-chloro-3-nitrobenzoic acid | Acta crystallographica. Section C, Crystal structure communications |
19805889 | 20091001 | Hydrogen-bonded structures of the isomeric compounds of quinoline with 2-chloro-5-nitrobenzoic acid, 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 5-chloro-2-nitrobenzoic acid | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 227 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 200.9828853 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 200.9828853 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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