methyl 2-chloro-4-nitrobenzoate

• ChemBase ID: 7851
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: c1c(cc(c(c1)C(=O)OC)Cl)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
• InChIKey: PICNSXCJRMYANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-nitrobenzoate
• IUPAC Traditional name: methyl 2-chloro-4-nitrobenzoate
• Synonyms: 2-Chloro-4-nitrobenzoic acid methyl ester; Methyl 2-chloro-4-nitrobenzoate; Methyl 2-chloro-4-nitrobenzoate; 2-氯-4-硝基苯甲酸甲酯

Database IDs

• CAS Number: 13324-11-3
• EC Number: 236-362-3
• MDL Number: MFCD00017013
• Beilstein Number: 1877723
• PubChem SID: 160971158
• PubChem CID: 83343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5207517
• LogD (pH = 7.4): 2.5207517
• Log P: 2.5207517
• Molar Refractivity: 49.2086 cm^3
• Polarizability: 18.687668 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75°C; 74-78°C
• Hydrophobicity(logP): 2.127

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%