1-(2,5-dihydroxyphenyl)propan-1-one

• ChemBase ID: 79908
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C(c1cc(ccc1O)O)CC
• Canonical SMILES: CCC(=O)c1cc(O)ccc1O
• InChI: InChI=1S/C9H10O3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,10,12H,2H2,1H3
• InChIKey: CFQYIIXIHXUPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dihydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(2,5-dihydroxyphenyl)propan-1-one
• Synonyms: 1-(2,5-dihydroxyphenyl)propan-1-one; 2′,5′-Dihydroxypropiophenone; 2',5'-Dihydroxypropiophenone; 2′,5′-二羟基苯丙酮; 2',5'-二羟基苯丙酮

Database IDs

• CAS Number: 938-46-5
• EC Number: 213-343-8
• MDL Number: MFCD00016465
• Beilstein Number: 1938824
• PubChem SID: 162044671
• PubChem CID: 70312

CALCULATED PROPERTIES

• Acid pKa: 9.20803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.274214
• LogD (pH = 7.4): 2.2676342
• Log P: 2.2742984
• Molar Refractivity: 45.0495 cm^3
• Polarizability: 17.12663 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100°C

Safety Information

• RTECS: UH0420000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H10O3