methyl 2-chloro-5-nitrobenzoate

• ChemBase ID: 41932
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: c1(cc(ccc1Cl)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
• InChIKey: VCYWZLGOWNCJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-chloro-5-nitrobenzoate
• Synonyms: Methyl 2-chloro-5-nitrobenzenecarboxylate; 2-Chloro-5-nitrobenzoic acid methyl ester; Methyl 2-chloro-5-nitrobenzoate; Methyl 2-chloro-5-nitrobenzoate; 2-氯-5-硝基苯甲酸甲酯

Database IDs

• CAS Number: 6307-82-0
• MDL Number: MFCD00184587
• PubChem SID: 162046695
• PubChem CID: 22754

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: 18.687868 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C; 70-72°C

Safety Information

• Storage Warning: IRRITANT; 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%; 97%