methyl 5-(3-hydroxyphenyl)furan-2-carboxylate

• ChemBase ID: 142149
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: COC(=O)c1ccc(o1)c1cccc(c1)O
• Canonical SMILES: COC(=O)c1ccc(o1)c1cccc(c1)O
• InChI: InChI=1S/C12H10O4/c1-15-12(14)11-6-5-10(16-11)8-3-2-4-9(13)7-8/h2-7,13H,1H3
• InChIKey: ZUIHUWQLICIWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-hydroxyphenyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(3-hydroxyphenyl)furan-2-carboxylate
• Synonyms: 5-(3-Hydroxyphenyl)furan-2-carboxylic acid methyl ester; Methyl 5-(3-hydroxyphenyl)furan-2-carboxylate; 5-(3-羟基苯基)呋喃-2-羧酸甲酯

Database IDs

• CAS Number: 834884-73-0
• MDL Number: MFCD06797402
• PubChem SID: 24883582; 162236379
• PubChem CID: 16217855

CALCULATED PROPERTIES

• Acid pKa: 9.549132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.300592
• LogD (pH = 7.4): 2.29758
• Log P: 2.3006306
• Molar Refractivity: 57.4688 cm^3
• Polarizability: 23.177746 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10O4

DETAILS

Sigma Aldrich - 648442

Packaging
1 g in glass bottle