2-(propan-2-yloxy)phenol

• ChemBase ID: 85638
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: O(c1c(cccc1)O)C(C)C
• Canonical SMILES: CC(Oc1ccccc1O)C
• InChI: InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
• InChIKey: ZNCUUYCDKVNVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)phenol
• IUPAC Traditional name: 2-isopropoxyphenol
• Synonyms: Catechol monoisopropyl ether; 2-isopropoxyphenol; 2-Isopropoxyphenol; 2-异丙氧基苯酚

Database IDs

• CAS Number: 4812-20-8
• EC Number: 225-379-1
• MDL Number: MFCD00002184
• Beilstein Number: 1937063
• PubChem SID: 162072754; 24853494
• PubChem CID: 20949

CALCULATED PROPERTIES

• Acid pKa: 9.951302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.285377
• LogD (pH = 7.4): 2.2841816
• Log P: 2.2853923
• Molar Refractivity: 43.6695 cm^3
• Polarizability: 17.132221 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102 °C/11 mmHg(lit.); 100-102°C/11mm
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C
• Density: 1.03 g/mL at 25 °C(lit.); 1.032
• Refractive Index: 1.5150; n20/D 1.514(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36/37/39
• 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: 97%
• Linear Formula: (CH3)2CHOC6H4OH

DETAILS

Sigma Aldrich - 225398

Packaging
1, 5 g in glass bottle