ethyl 2,5-dihydroxybenzoate

• ChemBase ID: 144812
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: CCOC(=O)c1cc(ccc1O)O
• Canonical SMILES: CCOC(=O)c1cc(O)ccc1O
• InChI: InChI=1S/C9H10O4/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,10-11H,2H2,1H3
• InChIKey: GCUPAENRSCPHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dihydroxybenzoate
• IUPAC Traditional name: ethyl 2,5-dihydroxybenzoate
• Synonyms: Ethyl 2,5-dihydroxybenzoate; 2,5-二羟基苯甲酸乙酯

Database IDs

• CAS Number: 3943-91-7
• EC Number: 223-530-6
• MDL Number: MFCD02114094
• PubChem SID: 24878513; 162239024
• PubChem CID: 77548

CALCULATED PROPERTIES

• Acid pKa: 9.557803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3763623
• LogD (pH = 7.4): 2.3734097
• Log P: 2.3764
• Molar Refractivity: 46.7937 cm^3
• Polarizability: 17.848284 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.)

Safety Information

• 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: (HO)2C6H3CO2CH2CH3

DETAILS

Sigma Aldrich - 541060

Packaging
1, 5 g in glass bottle