4-aminobenzene-1-carbonimidoyl chloride hydrochloride

• ChemBase ID: 244476
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: C(=N)(c1ccc(N)cc1)Cl.Cl
• Canonical SMILES: ClC(=N)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C7H7ClN2.ClH/c8-7(10)5-1-3-6(9)4-2-5;/h1-4,10H,9H2;1H
• InChIKey: JFCMTSPOFFWSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1-carbonimidoyl chloride hydrochloride
• IUPAC Traditional name: 4-aminobenzenecarbonimidoyl chloride hydrochloride
• Synonyms: 4-aminobenzene-1-carbonimidoyl chloride hydrochloride

Database IDs

• MDL Number: MFCD20717836
• PubChem SID: 164300386
• PubChem CID: 71757512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0257518
• LogD (pH = 7.4): -1.1131635
• Log P: 1.347894
• Molar Refractivity: 54.3451 cm^3
• Polarizability: 15.861424 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%