3-chloro-4-fluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 236230
• Molecular Formular: C7H7Cl2FN2
• Molecular Mass: 209.0482832
• Monoisotopic Mass: 207.99703181
• SMILES: C(=N)(c1cc(c(cc1)F)Cl)N.Cl
• Canonical SMILES: NC(=N)c1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C7H6ClFN2.ClH/c8-5-3-4(7(10)11)1-2-6(5)9;/h1-3H,(H3,10,11);1H
• InChIKey: ULILWMICXIRTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-chloro-4-fluorobenzenecarboximidamide hydrochloride
• Synonyms: 3-chloro-4-fluorobenzene-1-carboximidamide hydrochloride; 3-CHLORO-4-FLUORO-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 477844-52-3
• MDL Number: MFCD00663597
• PubChem SID: 164292140
• PubChem CID: 2730160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7747621
• LogD (pH = 7.4): -0.75665784
• Log P: 1.6404608
• Molar Refractivity: 52.7517 cm^3
• Polarizability: 15.65273 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%; 98%