2-Chloro-3-nitrobenzoic acid
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Basic information
- CAS
3970-35-2- Standard SMILES
O=C(O)c1cccc([N+](=O)[O-])c1Cl- InChIKey
JRQDVRIQJJPHEQ-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO4
- Average molar mass
- 201.56 g/mol
- Monoisotopic mass
- 200.98288529
Names & identifiers
- Preferred name
- 2-Chloro-3-nitrobenzoic acid
- IUPAC
- 2-chloro-3-nitrobenzoic acid
- English name
- 2-Chloro-3-nitrobenzoic acid
- Molecular formula
- C7H4ClNO4
- Molecular weight
- 201.56
Names & synonyms
2-CHLORO-3-NITROBENZOIC ACID3970-35-2Benzoic acid, 2-chloro-3-nitro-2-chloro-3-carboxynitrobenzeneEINECS 223-590-3KG8W66PX35DTXSID30192785NSC 92742NSC-92742UNII-KG8W66PX35MESALAZINE IMPURITY Q [EP IMPURITY]MESALAZINE IMPURITY Q (EP IMPURITY)
Show more names
2-Chloro-3-nitrobenzMesalamine Impurity 7Chloro-3-nitrobenzoica2-chloro-3-nitrobenzoicMesalamine EP Impurity Q2-Chloro-3-nitrobenzoicAcid>Benzoic acid, 2-chloro-3-nitro-2-Chloro-3-nitrobenzoic acid 99%
RefChem:86199DTXCID70115276223-590-3InChI=1/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11JRQDVRIQJJPHEQ-UHFFFAOYSA-NMesalazine EP Impurity QMFCD000070692-chloro-3-nitrobenzoicacid
Database identifiers
- CAS
3970-35-2- PubChem CID
- 19870
- DTXSID
DTXSID30192785- UNII
- KG8W66PX35
- EC Number
- 223-590-3
- Nikkaji
- J193G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 183 · 183-187 °C (lit.)
- Boiling point
- 359.9 · 359.9±27.0 °C(Predicted)
- Density
- 1.662 · 1.6620
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Powder
- pka
- 1 · pK1: 2.02 (25°C)
- color
- White to cream-yellow with a green cast
- BRN
- 645427 · 645427
- InChI
- InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
- InChIKey
- JRQDVRIQJJPHEQ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1Cl
- CAS DataBase Reference
- 3970 · 3970-35-2(CAS DataBase Reference)
- FDA UNII
- 8 W66PX35 · KG8W66PX35
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38-37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H319
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P272-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chloro-3-nitrobenzoic acid was used as reagent during the synthesis of new biprivileged molecular scaffolds of tetracyclic indolo-benzodiazepines and indolo-quinoxalines. It was used in a microwave-promoted Ulmann condensation with 2-aminopyridines.
Uses2-Chloro-3-nitrobenzoic acid is used in a microwave-promoted Ulmann condensation with 2-aminopyridines.
General Description2-Chloro-3-nitrobenzoic acid undergoes condensation with aminoquinolines to yield phenylquinolylamines.
Upstream & downstream products
Downstream products
Related reactions
86 records
Compound notes
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