2-propylphenol

• ChemBase ID: 86929
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Oc1ccccc1CCC
• Canonical SMILES: CCCc1ccccc1O
• InChI: InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
• InChIKey: LCHYEKKJCUJAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylphenol
• IUPAC Traditional name: O-propylphenol
• Synonyms: 1-Hydroxy-2-propylbenzene; 2-Propylphenol; 2-n-Propylphenol; o-Propylphenol; 2-Propylphenol; 邻正丙基苯酚; 2-正丙基苯酚

Database IDs

• CAS Number: 644-35-9
• EC Number: 211-415-3
• MDL Number: MFCD00002251
• Beilstein Number: 1363932
• PubChem SID: 162074045; 24898626; 24901759
• PubChem CID: 12570
• FEMA ID: 3522
• Council of Europe Number: 11908
• Flavis Number: 4.046

CALCULATED PROPERTIES

• Acid pKa: 10.297887
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0722322
• LogD (pH = 7.4): 3.0716932
• Log P: 3.0722392
• Molar Refractivity: 42.2821 cm^3
• Polarizability: 16.396568 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214°C; 224-226 °C(lit.); 224-226°C
• Flash Point: 199.4 °F; 93 °C; 93°C; 93°C(199°F)
• Density: 0.989; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.5280; n20/D 1.527(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful
• RTECS: SM8600000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3145; UN3145
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 22-34
• Safety Statements: 26-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3145 8/PG 3

Product Information

• Purity: ≥97%; 97%; 98%
• Linear Formula: CH3CH2CH2C6H4OH

DETAILS

Sigma Aldrich - P53608

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W352209

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum