1-(2-hydroxy-4-methoxyphenyl)propan-1-one

• ChemBase ID: 92296
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(c1c(cc(cc1)OC)O)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C10H12O3/c1-3-9(11)8-5-4-7(13-2)6-10(8)12/h4-6,12H,3H2,1-2H3
• InChIKey: MAKZPFSTXDXNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4-methoxyphenyl)propan-1-one
• Synonyms: 2'-Hydroxy-4'-methoxypropiophenone; 2′-Hydroxy-4′-methoxypropiophenone; 2′-羟基-4′-甲氧基苯丙酮

Database IDs

• CAS Number: 6270-44-6
• MDL Number: MFCD04037453
• PubChem SID: 162078994; 24881377
• PubChem CID: 234836

CALCULATED PROPERTIES

• Acid pKa: 10.042403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4201803
• LogD (pH = 7.4): 2.4192119
• Log P: 2.4201925
• Molar Refractivity: 49.5318 cm^3
• Polarizability: 19.032951 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55.5-59.5 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HOC6H3(OCH3)COCH2CH3

DETAILS

Sigma Aldrich - 592250

Packaging
5 g in glass bottle