ethyl 3-hydroxybenzoate

• ChemBase ID: 21894
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1cc(O)ccc1)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)O
• InChI: InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
• InChIKey: MWSMNBYIEBRXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxybenzoate
• IUPAC Traditional name: ethyl-3-hydroxybenzoate
• Synonyms: Ethyl 3-hydroxybenzoate; Ethyl 3-hydroxybenzoate; 3-Hydroxybenzoic acid ethyl ester; 3-羟基苯甲酸乙酯

Database IDs

• CAS Number: 7781-98-8
• EC Number: 231-951-1
• MDL Number: MFCD00002296
• Beilstein Number: 2208566
• PubChem SID: 24855117; 160985201; 24878901
• PubChem CID: 24522

CALCULATED PROPERTIES

• Acid pKa: 9.139194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0298665
• LogD (pH = 7.4): 2.022172
• Log P: 2.0299654
• Molar Refractivity: 44.8128 cm^3
• Polarizability: 17.203543 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C; 71-73 °C(lit.); 72-76°C
• Boiling Point: 187-188 °C/31 mmHg(lit.); 187-188°C/31mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H335; H315-H319-H335
• GHS Precautionary statements: P261; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: HOC6H4CO2C2H5

DETAILS

Sigma Aldrich - 251208

Packaging
25, 100 g in glass bottle