4-(1H-pyrrol-1-yl)phenyl 2-chloroacetate

• ChemBase ID: 30308
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: n1(c2ccc(OC(=O)CCl)cc2)cccc1
• Canonical SMILES: ClCC(=O)Oc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C12H10ClNO2/c13-9-12(15)16-11-5-3-10(4-6-11)14-7-1-2-8-14/h1-8H,9H2
• InChIKey: BAOZKUQEQGGLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)phenyl 2-chloroacetate
• IUPAC Traditional name: 4-(pyrrol-1-yl)phenyl 2-chloroacetate
• Synonyms: Chloro-acetic acid 4-pyrrol-1-yl-phenyl ester

Database IDs

• MDL Number: MFCD07391254
• PubChem SID: 160993615
• PubChem CID: 6486786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6518
• LogD (pH = 7.4): 2.6518
• Log P: 2.6518
• Molar Refractivity: 71.696 cm^3
• Polarizability: 24.55207 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false