2-propylbenzene-1,3-diol

• ChemBase ID: 92414
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Oc1c(c(ccc1)O)CCC
• Canonical SMILES: CCCc1c(O)cccc1O
• InChI: InChI=1S/C9H12O2/c1-2-4-7-8(10)5-3-6-9(7)11/h3,5-6,10-11H,2,4H2,1H3
• InChIKey: XDCMHOFEBFTMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylbenzene-1,3-diol
• IUPAC Traditional name: 2-propylbenzene-1,3-diol
• Synonyms: 2-n-Propylresorcinol; 2-propylbenzene-1,3-diol; 2-Propylbenzene-1,3-diol 97%; 2-正丙基间苯二酚

Database IDs

• CAS Number: 13331-19-6
• MDL Number: MFCD00100568
• PubChem SID: 162079112
• PubChem CID: 262060

CALCULATED PROPERTIES

• Acid pKa: 9.611883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7686405
• LogD (pH = 7.4): 2.7660303
• Log P: 2.768674
• Molar Refractivity: 44.263 cm^3
• Polarizability: 16.98233 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C
• Boiling Point: 280°C
• Flash Point: 135°C(275°F)

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%