ethyl 2-(3,4-dichlorophenyl)acetate

• ChemBase ID: 77644
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: Clc1c(ccc(c1)CC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-2-14-10(13)6-7-3-4-8(11)9(12)5-7/h3-5H,2,6H2,1H3
• InChIKey: QAEBVJIVEPSFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-dichlorophenyl)acetate
• IUPAC Traditional name: ethyl 2-(3,4-dichlorophenyl)acetate
• Synonyms: Ethyl 3,4-dichlorophenylacetate; 3,4-Dichlorophenylacetic acid ethyl ester; Ethyl 3,4-dichlorophenylacetate; 3,4-二氯苯基乙酸乙酯

Database IDs

• CAS Number: 6725-45-7
• MDL Number: MFCD00833397
• PubChem SID: 162042516
• PubChem CID: 2737422

CALCULATED PROPERTIES

• Log P: 3.3217854
• Molar Refractivity: 56.4929 cm^3
• Polarizability: 22.277925 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3217854
• LogD (pH = 7.4): 3.3217854

PROPERTIES

Physical Property

• Melting Point: 24-26°C; 24-26°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97+%