2-chloro-5-iodoaniline

• ChemBase ID: 281286
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1(cc(ccc1Cl)I)N
• Canonical SMILES: Ic1ccc(c(c1)N)Cl
• InChI: InChI=1S/C6H5ClIN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
• InChIKey: PSXCVXYHPJLMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodoaniline
• IUPAC Traditional name: 2-chloro-5-iodoaniline
• Synonyms: 2-chloro-5-iodoaniline

Database IDs

• CAS Number: 16604-98-1
• MDL Number: MFCD11505641
• PubChem SID: 180666817
• PubChem CID: 39871971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6771326
• LogD (pH = 7.4): 2.677307
• Log P: 2.677309
• Molar Refractivity: 48.9257 cm^3
• Polarizability: 18.611954 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%; 98%