1-tert-butyl-4-iodobenzene

• ChemBase ID: 9833
• Molecular Formular: C10H13I
• Molecular Mass: 260.11469
• Monoisotopic Mass: 260.00619842
• SMILES: c1c(ccc(c1)I)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)I)(C)C
• InChI: InChI=1S/C10H13I/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
• InChIKey: WQVIVQDHNKQWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-iodobenzene
• IUPAC Traditional name: 1-tert-butyl-4-iodobenzene
• Synonyms: 1-tert-Butyl-4-iodobenzene; 2-(4-Iodophenyl)-2-methylpropane; 1-(tert-Butyl)-4-iodobenzene; 1-tert-Butyl-4-iodobenzene; 4-tert-Butyliodobenzene; 4-Iodo-tert-butylbenzene; 1-tert-Butyl-4-iodobenzene; 1-叔丁基-4-碘苯; 4-叔丁基碘苯; 1-叔丁基-4-碘苯

Database IDs

• CAS Number: 35779-04-5
• MDL Number: MFCD00052339
• Beilstein Number: 1931810
• PubChem SID: 160973140; 24865734
• PubChem CID: 142029

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4472466
• LogD (pH = 7.4): 4.4472466
• Log P: 4.4472466
• Molar Refractivity: 58.0864 cm^3
• Polarizability: 22.62376 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118 °C/9 mmHg(lit.); 116-118°C/ 9mm; 243°C; 243°C
• Flash Point: 106°C; 106°C(223°F); 113 °C; 235.4 °F
• Density: 1.468; 1.468 g/mL at 25 °C(lit.)
• Refractive Index: 1.5700; 1.5710; n20/D 1.57(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338; 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: 97%; 98%
• Linear Formula: (CH3)3CC6H4I

DETAILS

Sigma Aldrich - 411205

Packaging
1, 5 g in glass bottle