3-propylphenol

• ChemBase ID: 295680
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CCCc1cccc(c1)O
• Canonical SMILES: CCCc1cccc(c1)O
• InChI: InChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3
• InChIKey: MPWGZBWDLMDIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylphenol
• IUPAC Traditional name: 3-propylphenol
• Synonyms: 3-n-Propylphenol; 3-正-丙基苯酚

Database IDs

• CAS Number: 621-27-2
• EC Number: 210-675-5
• MDL Number: MFCD01632130
• PubChem SID: 180681211
• PubChem CID: 69302

CALCULATED PROPERTIES

• Acid pKa: 10.10565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0722284
• LogD (pH = 7.4): 3.0713897
• Log P: 3.0722392
• Molar Refractivity: 42.2821 cm^3
• Polarizability: 16.395712 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-231°C
• Refractive Index: 1.5250

Safety Information

• RTECS: SM8594000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3145
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H311-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%