ethyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 110477
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: CCOC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: CCOC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
• InChIKey: VFPFQHQNJCMNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: ethyl gallate
• Synonyms: Ethyl gallate; ETHYL-3,4,5-TRIHYDROXYBENZOATE; Phyllemblin; gallic acid ethyl ester; ETHYL GALLATE; Ethyl gallate; 3,4,5-Trihydroxybenzoic acid ethyl ester; Ethyl 3,4,5-trihydroxybenzoate; Ethyl 3,4,5-trihydroxybenzoate; 没食子酸乙酯; 3,4,5-三羟基苯甲酸乙酯

Database IDs

• CAS Number: 831-61-8
• EC Number: 212-608-5
• MDL Number: MFCD00016430
• Beilstein Number: 2116014
• PubChem SID: 24871993; 162095958
• PubChem CID: 13250
• CHEMBL: 453196
• Wikipedia Title: Ethyl_gallate

CALCULATED PROPERTIES

• Acid pKa: 8.11006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4217788
• LogD (pH = 7.4): 1.3461615
• Log P: 1.4228348
• Molar Refractivity: 48.7746 cm^3
• Polarizability: 18.512716 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 148-152°C; 149–153 °C

Safety Information

• RTECS: LW7700000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C9H10O5

DETAILS

MP Biomedicals - 05221963

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 48640

Packaging
100, 500 g in poly bottle