ethyl 3,5-dichloro-4-hydroxybenzoate

• ChemBase ID: 74055
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: O(C(=O)c1cc(c(c(c1)Cl)O)Cl)CC
• Canonical SMILES: CCOC(=O)c1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3
• InChIKey: WMKNGSJJEMFQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dichloro-4-hydroxybenzoate
• IUPAC Traditional name: ethyl 3,5-dichloro-4-hydroxybenzoate
• Synonyms: Ethyl 3,5-dichloro-4-hydroxybenzoate; 3,5-Dichloro-4-hydroxybenzoic acid ethyl ester; Ethyl 3,5-dichloro-4-hydroxybenzoate; 3,5-二氯-4-羟基苯甲酸乙酯

Database IDs

• CAS Number: 17302-82-8
• EC Number: 241-331-2
• MDL Number: MFCD00016420
• Beilstein Number: 2649965
• PubChem SID: 162038974
• PubChem CID: 28460

CALCULATED PROPERTIES

• Acid pKa: 5.5842896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9804347
• LogD (pH = 7.4): 1.6218079
• Log P: 3.2380548
• Molar Refractivity: 54.4224 cm^3
• Polarizability: 21.113693 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 110-112°C

Safety Information

• Storage Warning: Irritant
• RTECS: DG7503500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 99%