2-(2,4-dichlorophenoxy)acetyl chloride

• ChemBase ID: 56668
• Molecular Formular: C8H5Cl3O2
• Molecular Mass: 239.4831
• Monoisotopic Mass: 237.93551244
• SMILES: c1(cc(ccc1OCC(=O)Cl)Cl)Cl
• Canonical SMILES: ClC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl3O2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2
• InChIKey: FUJSJWRORKKPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)acetyl chloride
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)acetyl chloride
• Synonyms: (2,4-Dichlorophenoxy)acetyl chloride; 2,4-Dichlorophenoxyacetyl chloride; 2,4-DICHLOROPHENOXYACETIC CHLORIDE

Database IDs

• CAS Number: 53056-20-5
• MDL Number: MFCD00045225
• PubChem SID: 162061431
• PubChem CID: 69887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.034977
• LogD (pH = 7.4): 3.034977
• Log P: 3.034977
• Molar Refractivity: 52.0739 cm^3
• Polarizability: 20.556644 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182°C/15mm

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false