2-iodobenzene-1,4-diamine

• ChemBase ID: 42285
• Molecular Formular: C6H7IN2
• Molecular Mass: 234.03765
• Monoisotopic Mass: 233.96539623
• SMILES: c1(cc(N)ccc1N)I
• Canonical SMILES: Nc1ccc(c(c1)I)N
• InChI: InChI=1S/C6H7IN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2
• InChIKey: CAAOWHHLKPUWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodobenzene-1,4-diamine
• IUPAC Traditional name: 2-iodobenzene-1,4-diamine
• Synonyms: 2-Iodo-1,4-benzenediamine

Database IDs

• CAS Number: 69951-01-5
• MDL Number: MFCD04971329
• PubChem SID: 162047048
• PubChem CID: 819128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0027971
• LogD (pH = 7.4): 1.240274
• Log P: 1.2443384
• Molar Refractivity: 48.8213 cm^3
• Polarizability: 17.805256 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110 °C; 109-110°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%