1-iodoheptane

• ChemBase ID: 89803
• Molecular Formular: C7H15I
• Molecular Mass: 226.09847
• Monoisotopic Mass: 226.02184848
• SMILES: ICCCCCCC
• Canonical SMILES: CCCCCCCI
• InChI: InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3
• InChIKey: LMHCYRULPLGEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodoheptane
• IUPAC Traditional name: 1-iodoheptane
• Synonyms: Heptyl iodide; 1-Iodoheptane; 1-Iodoheptane; n-Heptyl iodide; 正碘庚烷; 1-碘庚烷

Database IDs

• CAS Number: 4282-40-0
• EC Number: 224-285-8
• MDL Number: MFCD00001104
• Beilstein Number: 1697161
• PubChem SID: 24850696; 162076659
• PubChem CID: 20274

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1093926
• LogD (pH = 7.4): 4.1093926
• Log P: 4.1093926
• Molar Refractivity: 47.2211 cm^3
• Polarizability: 18.55608 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -48 °C(lit.); -48°C; -48°C; -49 - -48°C
• Boiling Point: 203-205°C; 204 °C(lit.); 204°C
• Flash Point: 168.8 °F; 76 °C; 78°C; 78°C(174°F)
• Density: 1.379; 1.379 g/mL at 25 °C(lit.)
• Refractive Index: 1.49; 1.4900; n20/D 1.490(lit.)
• Hydrophobicity(logP): 4.64

Safety Information

• Storage Warning: Irritant; Light Sensitive
• RTECS: MJ1050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 98%; 98%, stab. with copper
• Linear Formula: CH3(CH2)6I

DETAILS

Sigma Aldrich - 177857

Packaging
50 g in glass bottle