ethyl 3,5-dichloro-4-hydroxybenzoate hydrate

• ChemBase ID: 139041
• Molecular Formular: C9H10Cl2O4
• Molecular Mass: 253.0793
• Monoisotopic Mass: 251.99561416
• SMILES: CCOC(=O)c1cc(c(c(c1)Cl)O)Cl.O
• Canonical SMILES: CCOC(=O)c1cc(Cl)c(c(c1)Cl)O.O
• InChI: InChI=1S/C9H8Cl2O3.H2O/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5;/h3-4,12H,2H2,1H3;1H2
• InChIKey: ZSWYUTGPAKJZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dichloro-4-hydroxybenzoate hydrate
• IUPAC Traditional name: ethyl 3,5-dichloro-4-hydroxybenzoate hydrate
• Synonyms: Ethyl 3,5-dichloro-4-hydroxybenzoate hydrate; 3,5-二氯-4-羟基苯甲酸乙酯 水合物

Database IDs

• CAS Number: 207291-58-5
• EC Number: 241-331-2
• MDL Number: MFCD00192141
• PubChem SID: 24864351; 162233292
• PubChem CID: 16212498

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: 110-115 °C(lit.)

Safety Information

• RTECS: DG7503500
• 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: 98%
• Linear Formula: Cl2C6H2(OH)CO2C2H5·xH2O