hydrate methyl 3,5-dichloro-4-hydroxybenzoate

• ChemBase ID: 147385
• Molecular Formular: C8H8Cl2O4
• Molecular Mass: 239.05272
• Monoisotopic Mass: 237.9799641
• SMILES: COC(=O)c1cc(c(c(c1)Cl)O)Cl.O
• Canonical SMILES: COC(=O)c1cc(Cl)c(c(c1)Cl)O.O
• InChI: InChI=1S/C8H6Cl2O3.H2O/c1-13-8(12)4-2-5(9)7(11)6(10)3-4;/h2-3,11H,1H3;1H2
• InChIKey: SOMZWYJMFUVNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl 3,5-dichloro-4-hydroxybenzoate
• IUPAC Traditional name: hydrate methyl 3,5-dichloro-4-hydroxybenzoate
• Synonyms: Methyl 3,5-dichloro-4-hydroxybenzoate hydrate; methyl 3,5-dichloro-4-hydroxybenzoate hydrate; 3,5-二氯-4-羟基苯甲酸甲酯 水合物

Database IDs

• CAS Number: 287399-19-3
• EC Number: 222-074-5
• MDL Number: MFCD00150271
• PubChem SID: 162241573; 24864262
• PubChem CID: 16212487

CALCULATED PROPERTIES

• Acid pKa: 5.5870013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6248274
• LogD (pH = 7.4): 1.2665771
• Log P: 2.8812468
• Molar Refractivity: 49.6738 cm^3
• Polarizability: 19.298615 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 123-125 °C(lit.)
• Hydrophobicity(logP): 2.891

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: 95%; 99%
• Linear Formula: Cl2C6H2(OH)CO2CH3·xH2O

DETAILS

Sigma Aldrich - 389099

Packaging
25 g in poly bottle