1-(2-hydroxyphenyl)propan-1-one

• ChemBase ID: 123368
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(C(=O)CC)c(O)cccc1
• Canonical SMILES: CCC(=O)c1ccccc1O
• InChI: InChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3
• InChIKey: KDUWXMIHHIVXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: O-hydroxypropiophenone
• Synonyms: 2-(Propionyl)phenol; 2′-Hydroxypropiophenone; 1-(2-hydroxyphenyl)propan-1-one; 2'-Hydroxypropiophenone; 2-(丙酰基)苯酚; 2′-羟基苯丙酮; 2'-羟基苯丙酮

Database IDs

• CAS Number: 610-99-1
• EC Number: 210-244-1
• MDL Number: MFCD00002220
• Beilstein Number: 1860264
• PubChem SID: 162217721; 24895694
• PubChem CID: 69133

CALCULATED PROPERTIES

• Acid pKa: 9.135123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.577764
• LogD (pH = 7.4): 2.570002
• Log P: 2.577864
• Molar Refractivity: 43.0686 cm^3
• Polarizability: 16.507244 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/15 mmHg(lit.); 115°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.094; 1.094 g/mL at 25 °C(lit.)
• Refractive Index: 1.5470; n20/D 1.548(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: HOC6H4COC2H5

DETAILS

Sigma Aldrich - H55103

Packaging
5, 25 g in glass bottle