3-bromobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 66363
• Molecular Formular: C7H8BrClN2
• Molecular Mass: 235.50882
• Monoisotopic Mass: 233.95593795
• SMILES: C(=N)(c1cc(ccc1)Br)N.Cl
• Canonical SMILES: Brc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C7H7BrN2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H3,9,10);1H
• InChIKey: XIZFRYIWRFNILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-bromobenzenecarboximidamide hydrochloride
• Synonyms: 3-Bromobenzamidine hydrochloride

Database IDs

• CAS Number: 16796-52-4
• MDL Number: MFCD04114439
• PubChem SID: 162032101
• PubChem CID: 12207718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7527623
• LogD (pH = 7.4): -0.7351271
• Log P: 1.6624669
• Molar Refractivity: 55.3533 cm^3
• Polarizability: 16.821756 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%