methyl 2-(3,4-dichlorophenyl)acetate

• ChemBase ID: 74172
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: Clc1c(ccc(c1)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3
• InChIKey: FWVOAIHAIWHHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,4-dichlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(3,4-dichlorophenyl)acetate
• Synonyms: 3,4-Dichlorophenylacetic acid methyl ester; Methyl 3,4-dichlorophenylacetate; Methyl 3,4-dichlorophenylacetate; 3,4-二氯苯乙酸甲酯

Database IDs

• CAS Number: 6725-44-6
• MDL Number: MFCD00800680
• PubChem SID: 162039091
• PubChem CID: 1268257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9649775
• LogD (pH = 7.4): 2.9649775
• Log P: 2.9649775
• Molar Refractivity: 51.7443 cm^3
• Polarizability: 20.451996 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C; 27-30°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97+%