1-heptyl-4-iodobenzene

• ChemBase ID: 296380
• Molecular Formular: C13H19I
• Molecular Mass: 302.19443
• Monoisotopic Mass: 302.05314861
• SMILES: CCCCCCCc1ccc(cc1)I
• Canonical SMILES: CCCCCCCc1ccc(cc1)I
• InChI: InChI=1S/C13H19I/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3
• InChIKey: NHXKOPSTJPLWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-heptyl-4-iodobenzene
• IUPAC Traditional name: 1-heptyl-4-iodobenzene
• Synonyms: 1-n-Heptyl-4-iodobenzene; 1-正庚基-4-碘苯

Database IDs

• CAS Number: 131894-91-2
• MDL Number: MFCD07777084
• PubChem SID: 180681911
• PubChem CID: 15001646

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0830235
• LogD (pH = 7.4): 6.0830235
• Log P: 6.0830235
• Molar Refractivity: 72.0677 cm^3
• Polarizability: 28.10134 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 165°C/10mm
• Flash Point: >120°C(248°F)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%