Basic information
- CAS
2516-96-3- Standard SMILES
O=C(O)c1cc([N+](=O)[O-])ccc1Cl- InChIKey
QUEKGYQTRJVEQC-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO4
- Average molar mass
- 201.56 g/mol
- Monoisotopic mass
- 200.98288529
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Chloro-5-nitrobenzoic acid
- IUPAC
- 2-chloro-5-nitrobenzoic acid
- English name
- 2-Chloro-5-nitrobenzoic acid
- Molecular formula
- C7H4ClNO4
- Molecular weight
- 201.56
Names & synonyms
2-CHLORO-5-NITROBENZOIC ACID2516-96-3Benzoic acid, 2-chloro-5-nitro-P27EEY2MW8NSC-8441DTXSID9062485RefChem:86308DTXCID5037232219-739-76-Chloro-3-nitrobenzoic acid2-Chloro-5-nitrobenzoicacid2-chloro-5-nitro-benzoic acid
Show more names
LABOTEST-BB LT008472092,5-CNBARARECHEM AL BO 0234Mesalazine IMpurity-MMesalaMine IMpurity MMesalamine Impurity 3Chloro-5-nitrobenzoicA2-Chloro-5-nitrobenzoicoro-5-nitrobenzoic acid
MFCD000072945-nitro-2-chlorobenzoic acidNSC 8441SCHEMBL2312222-chloro-5-nitrobenzoyl alcohol2-Chloro-5-nitrobenzoic acid, 97%BBL008923STK498300
Database identifiers
- CAS
2516-96-3- PubChem CID
- 17287
- DTXSID
DTXSID9062485- ChEMBL
Properties
Computed structural properties
- XLogP
- 2
- 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
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
SpringerMaterials PropertiesCrystal structure
Vapor Pressure0.0000189 [mmHg]
Physical DescriptionPale yellow odorless powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 165 · 165-168 °C (lit.)
- Boiling point
- 356.5 · 356.5±27.0 °C(Predicted)
- Density
- 1.6 · 1.6
- refractive index
- 1.6 · 1.6000 (estimate)
- Flash point
- 100 °C · >100°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 3.6 g/l · 3.6g/l
- form
- Crystalline Powder
- pka
- 1 · pK1: 2.17 (25°C)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-chloro-5-nitro-
Status: Active Update: 14-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11817
2-Chloro-5-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 3-Nitrobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (71.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN3077 9/PG 3
- hs_code
- 29163900
- risk_code
- 22-37/38-41-50-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,N,Xi
- safety_code
- 26-39-61-24/25-36
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-chloro-5-nitro-: ACTIVE
Applications
Uses2-Chloro-5-nitrobenzoic Acid is used in the synthesis of sesquiterpenoids as potential antibacterial compounds. Also used in the synthesis of substituted phenyl oxazoles as novel LSD1 inhibitors with antiproliferative activity. In addition it’s used to synthesize cathespin L inhibitors.
General Description2-Chloro-5-nitrobenzoic acid undergoes microwave-assisted, regioselective amination reaction with aliphatic and aromatic amines to yield N-substituted 5-nitroanthranilic acid derivatives. It acts as ligand and forms a red luminescent one dimensional coordination polymer with Eu(III).
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
119 records
Compound notes
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