4-chloro-2-fluorobenzene-1-carboximidamide

• ChemBase ID: 118921
• Molecular Formular: C7H6ClFN2
• Molecular Mass: 172.5873432
• Monoisotopic Mass: 172.0203541
• SMILES: c1(c(cc(cc1)Cl)F)C(=N)N
• Canonical SMILES: Clc1ccc(c(c1)F)C(=N)N
• InChI: InChI=1S/C7H6ClFN2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H3,10,11)
• InChIKey: KDFXGAPXFWKKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluorobenzene-1-carboximidamide
• IUPAC Traditional name: 4-chloro-2-fluorobenzenecarboximidamide
• Synonyms: 4-chloro-2-fluorobenzenecarboximidamide hydrochloride

Database IDs

• MDL Number: MFCD04114443
• PubChem SID: 162102944
• PubChem CID: 53407925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.75963074
• LogD (pH = 7.4): -0.19178213
• Log P: 1.6404608
• Molar Refractivity: 52.7517 cm^3
• Polarizability: 15.631862 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.073

Product Information

• Purity: 95+%
• Salt Data: HCl