2-(2,4-dichloro-6-methylphenoxy)acetyl chloride

• ChemBase ID: 297489
• Molecular Formular: C9H7Cl3O2
• Molecular Mass: 253.50968
• Monoisotopic Mass: 251.9511625
• SMILES: Cc1cc(cc(c1OCC(=O)Cl)Cl)Cl
• Canonical SMILES: ClC(=O)COc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C9H7Cl3O2/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3
• InChIKey: BISYZGQISKMLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichloro-6-methylphenoxy)acetyl chloride
• IUPAC Traditional name: 2-(2,4-dichloro-6-methylphenoxy)acetyl chloride
• Synonyms: 2,4-Dichloro-6-methylphenoxyacetyl chloride; (2,4-二氯-6-甲苯氧基)乙酰氯

Database IDs

• CAS Number: 585518-43-0
• MDL Number: MFCD02258047
• PubChem SID: 180683020
• PubChem CID: 3706344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5483983
• LogD (pH = 7.4): 3.5483983
• Log P: 3.5483983
• Molar Refractivity: 57.1151 cm^3
• Polarizability: 22.300459 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%