2-bromobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 271810
• Molecular Formular: C7H8BrClN2
• Molecular Mass: 235.50882
• Monoisotopic Mass: 233.95593795
• SMILES: c1(C(=N)N)c(Br)cccc1.Cl
• Canonical SMILES: NC(=N)c1ccccc1Br.Cl
• InChI: InChI=1S/C7H7BrN2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,(H3,9,10);1H
• InChIKey: RRULRSLJNLFGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2-bromobenzenecarboximidamide hydrochloride
• Synonyms: 2-bromobenzene-1-carboximidamide hydrochloride; 2-BROMO-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 57075-82-8
• MDL Number: MFCD04114438
• PubChem SID: 164327720
• PubChem CID: 11680262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.75191545
• LogD (pH = 7.4): -0.6749063
• Log P: 1.6624669
• Molar Refractivity: 55.3533 cm^3
• Polarizability: 16.824348 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304°C
• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%; 98%