5-bromo-2-iodobenzonitrile

• ChemBase ID: 92812
• Molecular Formular: C7H3BrIN
• Molecular Mass: 307.91389
• Monoisotopic Mass: 306.8493591
• SMILES: N#Cc1c(ccc(c1)Br)I
• Canonical SMILES: N#Cc1cc(Br)ccc1I
• InChI: InChI=1S/C7H3BrIN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• InChIKey: JIGKPMMZNMQXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodobenzonitrile
• IUPAC Traditional name: 5-bromo-2-iodobenzonitrile
• Synonyms: 5-Bromo-2-iodobenzonitrile; 5-Bromo-2-iodobenzonitrile; 5-溴-2-碘苯甲腈

Database IDs

• CAS Number: 121554-10-7
• EC Number: 000-000-0
• MDL Number: MFCD00672950
• Beilstein Number: 4860282
• PubChem SID: 162079510
• PubChem CID: 7020874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.527039
• LogD (pH = 7.4): 3.527039
• Log P: 3.527039
• Molar Refractivity: 52.7649 cm^3
• Polarizability: 20.435356 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 98+%