1-iodo-4-phenylbenzene

• ChemBase ID: 11741
• Molecular Formular: C12H9I
• Molecular Mass: 280.10433
• Monoisotopic Mass: 279.97489829
• SMILES: c1cccc(c1)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H9I/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: NXYICUMSYKIABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-phenylbenzene
• IUPAC Traditional name: 1,1'-biphenyl, 4-iodo-
• Synonyms: 4-Iodobiphenyl; 1-iodo-4-phenylbenzene; 4-Iodobiphenyl; 4-碘联苯

Database IDs

• CAS Number: 1591-31-7
• EC Number: 216-469-1
• MDL Number: MFCD00019028
• PubChem SID: 160975048; 24882888
• PubChem CID: 15322

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5494156
• LogD (pH = 7.4): 4.5494156
• Log P: 4.5494156
• Molar Refractivity: 64.5567 cm^3
• Polarizability: 26.178705 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C; 110-114°C; 110-114°C; 74 - 76°C
• Boiling Point: 320°C
• Hydrophobicity(logP): 5.153

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold; LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-41-50/53; 50/53
• Safety Statements: 26-39-60-61; 57
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H410; H400-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501; P273-P391-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H5C6H4I

DETAILS

Sigma Aldrich - 637769

Packaging
5, 25 g in glass bottle