4-cyclopropanecarbonylaniline hydrochloride

• ChemBase ID: 798085
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: Cl.C(=O)(C1CC1)c1ccc(cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)N)C1CC1.Cl
• InChI: InChI=1S/C10H11NO.ClH/c11-9-5-3-8(4-6-9)10(12)7-1-2-7;/h3-7H,1-2,11H2;1H
• InChIKey: DLMMWFFONTXTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropanecarbonylaniline hydrochloride
• IUPAC Traditional name: 4-cyclopropanecarbonylaniline hydrochloride
• Synonyms: (4-Amino-phenyl)-cyclopropyl-methanone hydrochloride

Database IDs

• CAS Number: 303021-35-4

CALCULATED PROPERTIES

• Acid pKa: 18.356295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4804596
• LogD (pH = 7.4): 1.4817472
• Log P: 1.4817636
• Molar Refractivity: 48.5604 cm^3
• Polarizability: 18.15616 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%