2-(2,3-dichlorophenoxy)propanoyl chloride

• ChemBase ID: 56815
• Molecular Formular: C9H7Cl3O2
• Molecular Mass: 253.50968
• Monoisotopic Mass: 251.9511625
• SMILES: c1(c(OC(C(=O)Cl)C)cccc1Cl)Cl
• Canonical SMILES: ClC(=O)C(Oc1cccc(c1Cl)Cl)C
• InChI: InChI=1S/C9H7Cl3O2/c1-5(9(12)13)14-7-4-2-3-6(10)8(7)11/h2-5H,1H3
• InChIKey: MQZACNBEDMLXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenoxy)propanoyl chloride
• IUPAC Traditional name: 2-(2,3-dichlorophenoxy)propanoyl chloride
• Synonyms: 2-(2,3-Dichlorophenoxy)propanoyl chloride

Database IDs

• CAS Number: 85630-84-8
• MDL Number: MFCD11941580
• PubChem SID: 162061578
• PubChem CID: 46779641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6037412
• LogD (pH = 7.4): 3.6037412
• Log P: 3.6037412
• Molar Refractivity: 56.5678 cm^3
• Polarizability: 22.403502 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false