1-iodo-2-(propan-2-yl)benzene

• ChemBase ID: 9462
• Molecular Formular: C9H11I
• Molecular Mass: 246.08811
• Monoisotopic Mass: 245.99054835
• SMILES: c1ccc(c(c1)I)C(C)C
• Canonical SMILES: CC(c1ccccc1I)C
• InChI: InChI=1S/C9H11I/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3
• InChIKey: SORQIYFSJAWBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-(propan-2-yl)benzene
• IUPAC Traditional name: 1-iodo-2-isopropylbenzene
• Synonyms: 2-Iodoisopropylbenzene; 1-Iodo-2-isopropylbenzene; 1-Iodo-2-(prop-2-yl)benzene; 2-Iodocumene; 2-Isopropyliodobenzene 98%; 2-Isopropyliodobenzene; 1-Iodo-2-isopropylbenzene; 1-Iodo-2-isopropylbenzene; 1-碘-2-异丙基苯

Database IDs

• CAS Number: 19099-54-8
• EC Number: 242-819-8
• MDL Number: MFCD00013704
• Beilstein Number: 2351872
• PubChem SID: 160972769
• PubChem CID: 87931

CALCULATED PROPERTIES

• Polarizability: 20.80682 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1471996
• LogD (pH = 7.4): 4.1471996
• Log P: 4.1471996
• Molar Refractivity: 53.6113 cm^3

PROPERTIES

Physical Property

• Boiling Point: 110°C/20mm; 110°C/20mm
• Density: 1.54
• Refractive Index: 1.5801; 1.5830

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 95+%; 98%