ethyl 3,5-dihydroxybenzoate

• ChemBase ID: 145860
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: CCOC(=O)c1cc(cc(c1)O)O
• Canonical SMILES: CCOC(=O)c1cc(O)cc(c1)O
• InChI: InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
• InChIKey: APHYVLPIZUVDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dihydroxybenzoate
• IUPAC Traditional name: ethyl 3,5-dihydroxybenzoate
• Synonyms: Ethyl 3,5-dihydroxybenzoate; 3,5-二羟基苯甲酸乙酯

Database IDs

• CAS Number: 4142-98-7
• MDL Number: MFCD00020122
• PubChem SID: 162240061; 24878515
• PubChem CID: 20098

CALCULATED PROPERTIES

• Acid pKa: 8.874273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.726218
• LogD (pH = 7.4): 1.7121533
• Log P: 1.7264001
• Molar Refractivity: 46.7937 cm^3
• Polarizability: 17.847088 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130 °C(lit.)

Safety Information

• RTECS: DG8576840
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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: (HO)2C6H3CO2CH2CH3

DETAILS

Sigma Aldrich - 541087

Packaging
1, 5 g in glass bottle