1-(3-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 70267
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(C)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)C(=O)C
• InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3
• InChIKey: YLTGFGDODHXMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-4-methoxyphenyl)ethanone
• Synonyms: 1-(3-hydroxy-4-methoxyphenyl)ethanone; 3′-Hydroxy-4′-methoxyacetophenone; 4-Methoxy-3-hydroxyacetophenone; 3'-Hydroxy-4'-methoxyacetophenone; 1-(3-Hydroxy-4-Methoxyphenyl)ethanone; 1-(3-羟基-4-甲氧基苯基)乙酮; 4-甲氧基-3-羟基苯乙酮

Database IDs

• CAS Number: 6100-74-9
• MDL Number: MFCD00182975
• PubChem SID: 162035990; 24885509
• PubChem CID: 95693

CALCULATED PROPERTIES

• Acid pKa: 9.367807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0695983
• LogD (pH = 7.4): 1.0650383
• Log P: 1.0696567
• Molar Refractivity: 44.9049 cm^3
• Polarizability: 17.196518 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H10O3

DETAILS

Sigma Aldrich - 679704

Packaging
1, 5 g in glass bottle