1-iodo-4-isothiocyanatobenzene

• ChemBase ID: 74124
• Molecular Formular: C7H4INS
• Molecular Mass: 261.08283
• Monoisotopic Mass: 260.91091813
• SMILES: Ic1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)I
• InChI: InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: SNLGBRZZFRSXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-iodo-4-isothiocyanatobenzene
• Synonyms: 4-Iodophenyl isothiocyanate

Database IDs

• CAS Number: 2059-76-9
• MDL Number: MFCD00041091
• PubChem SID: 162039043
• PubChem CID: 74938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.924014
• LogD (pH = 7.4): 3.9240155
• Log P: 3.9240155
• Molar Refractivity: 56.4834 cm^3
• Polarizability: 21.09476 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: Irritant/Lachrymator/Air Sensitive/Moisture Sensitive

DETAILS

MP Biomedicals - 05203419

MP Biomedicals Rare Chemical collection