methyl 2-chloro-4-fluorobenzoate

• ChemBase ID: 7850
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(c(cc(cc1)F)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
• InChIKey: YZDLPZNWBRBZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-fluorobenzoate
• IUPAC Traditional name: methyl 2-chloro-4-fluorobenzoate
• Synonyms: 2-Chloro-4-fluorobenzoic acid methyl ester; Methyl 2-chloro-4-fluorobenzoate; Methyl 2-chloro-4-fluorobenzoate 97%; methyl 2-chloro-4-fluorobenzoate; Methyl 2-chloro-4-fluorobenzenecarboxylate; 2-氯-4-氟苯甲酸甲酯

Database IDs

• CAS Number: 85953-29-3
• MDL Number: MFCD00173937
• PubChem SID: 160971157
• PubChem CID: 2763551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7234695
• LogD (pH = 7.4): 2.7234695
• Log P: 2.7234695
• Molar Refractivity: 43.1045 cm^3
• Polarizability: 16.441147 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 103-105°C/15mm; 103-105°C/15mm

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%