4-propoxyphenol

• ChemBase ID: 123289
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1(ccc(cc1)OCCC)O
• Canonical SMILES: CCCOc1ccc(cc1)O
• InChI: InChI=1S/C9H12O2/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3
• InChIKey: KIIIPQXXLVCCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxyphenol
• IUPAC Traditional name: phenol, 4-propoxy-
• Synonyms: 4-propoxyphenol; Hydroquinone mono-n-propyl ether; 4-n-Propoxyphenol; Hydroquinone monopropyl ether; 4-Propoxyphenol; 4-正丙氧基苯酚; 对苯二酚单丙基醚; 4-丙氧基苯酚

Database IDs

• CAS Number: 18979-50-5
• MDL Number: MFCD00002335
• Beilstein Number: 1863104
• PubChem SID: 24853828; 162217642
• PubChem CID: 29352

CALCULATED PROPERTIES

• Acid pKa: 9.930014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3913236
• LogD (pH = 7.4): 2.3900669
• Log P: 2.3913395
• Molar Refractivity: 43.7747 cm^3
• Polarizability: 17.129923 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56 °C(lit.); 55-58°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: CH3CH2CH2OC6H4OH

DETAILS

Sigma Aldrich - 230677

Packaging
25 g in poly bottle