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

• ChemBase ID: 151049
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(C)c1ccccc1OC
• Canonical SMILES: COc1ccccc1C(C)C
• InChI: InChI=1S/C10H14O/c1-8(2)9-6-4-5-7-10(9)11-3/h4-8H,1-3H3
• InChIKey: NNZRVXTXKISCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-2-methoxybenzene
• Synonyms: 2-Isopropylanisole; 1-Isopropyl-2-methoxybenzene; 2-异丙基苯甲醚

Database IDs

• CAS Number: 2944-47-0
• MDL Number: MFCD00798590
• PubChem SID: 162245208; 24879142
• PubChem CID: 270623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0605836
• LogD (pH = 7.4): 3.0605836
• Log P: 3.0605836
• Molar Refractivity: 46.712 cm^3
• Polarizability: 18.316927 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-200 °C(lit.); 198-200°C
• Flash Point: 186.8 °F; 86 °C; 86°C(187°F)
• Density: 0.936; 0.936 g/mL at 25 °C(lit.)
• Refractive Index: 1.508; n20/D 1.508(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)2CHC6H4OCH3

DETAILS

Sigma Aldrich - 550736

Packaging
25, 100 g in glass bottle