methyl 4-chloro-3-nitrobenzoate

• ChemBase ID: 69383
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: C(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
• InChIKey: XRTKWPWDSUNLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-chloro-3-nitrobenzoate
• Synonyms: 4-Chloro-3-nitrobenzoic acid methyl ester; Methyl 4-chloro-3-nitrobenzoate; 4-Chloro-3-nitrobenzoic acid Methyl ester; Methyl 4-chloro-3-nitrobenzate; 2-Chloro-5-(methoxycarbonyl)nitrobenzene; Methyl 4-chloro-3-nitrobenzoate; 4-氯-3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 14719-83-6
• MDL Number: MFCD00016989
• Beilstein Number: 1643729
• PubChem SID: 162035109
• PubChem CID: 735797

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: 18.700842 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 80-83°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%; 98%