phenyl 2-chloroacetate

• ChemBase ID: 82578
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O(c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Oc1ccccc1
• InChI: InChI=1S/C8H7ClO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: AGUWUIVKDXDKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-chloroacetate
• IUPAC Traditional name: phenyl 2-chloroacetate
• Synonyms: phenyl 2-chloroacetate

Database IDs

• CAS Number: 620-73-5
• MDL Number: MFCD00018921
• PubChem SID: 162069697
• PubChem CID: 12108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1178505
• LogD (pH = 7.4): 2.1178505
• Log P: 2.1178505
• Molar Refractivity: 41.9436 cm^3
• Polarizability: 16.605717 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true