2-phenylpropan-2-ol

• ChemBase ID: 78359
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: OC(c1ccccc1)(C)C
• Canonical SMILES: CC(c1ccccc1)(O)C
• InChI: InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
• InChIKey: BDCFWIDZNLCTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropan-2-ol
• IUPAC Traditional name: cumyl alcohol
• Synonyms: α,α-Dimethylbenzyl alcohol; Dimethyl phenyl carbinol; 2-Phenyl-2-propanol; Dimethylphenylcarbinol; alpha-Hydroxycumene; alpha,alpha-Dimethylbenzyl alcohol; 2-Phenylpropan-2-ol 98+%; α,α-二甲基苄醇; 二甲基苯基甲醇; 2-苯基-2-丙醇

Database IDs

• CAS Number: 617-94-7
• EC Number: 210-539-5
• MDL Number: MFCD00004456
• Beilstein Number: 1905012
• PubChem SID: 24898389; 162043128
• PubChem CID: 12053

CALCULATED PROPERTIES

• Acid pKa: 14.601427
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9030478
• LogD (pH = 7.4): 1.9030477
• Log P: 1.9030478
• Molar Refractivity: 41.9309 cm^3
• Polarizability: 16.48575 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C(lit.); 29-34°C; 32-34°C
• Boiling Point: 202 °C(lit.); 202°C; 215°C
• Flash Point: 87°C(188°F); 88°C
• Density: 0.973; 0.973 g/mL at 25 °C(lit.)
• Refractive Index: 1.5196; n20/D 1.5196(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: DO4562000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H227; H302-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98+%
• Linear Formula: (CH3)2C(OH)C6H5

DETAILS

Sigma Aldrich - P30802

Packaging
5, 25, 100 g in glass bottle