4-chloro-1-benzofuran-7-amine

• ChemBase ID: 241371
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c12c(occ2)c(ccc1Cl)N
• Canonical SMILES: Clc1ccc(c2c1cco2)N
• InChI: InChI=1S/C8H6ClNO/c9-6-1-2-7(10)8-5(6)3-4-11-8/h1-4H,10H2
• InChIKey: UVCBVZYKKALUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-benzofuran-7-amine
• IUPAC Traditional name: 4-chloro-1-benzofuran-7-amine
• Synonyms: 4-chloro-1-benzofuran-7-amine

Database IDs

• MDL Number: MFCD12828389
• PubChem SID: 164297281
• PubChem CID: 71695496

CALCULATED PROPERTIES

• Acid pKa: 18.265263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9074667
• LogD (pH = 7.4): 1.9074876
• Log P: 1.907488
• Molar Refractivity: 44.4043 cm^3
• Polarizability: 17.710484 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%