2-(2-chlorophenyl)benzene-1,4-diol hydrate

• ChemBase ID: 137716
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: c1ccc(c(c1)c1cc(ccc1O)O)Cl.O
• Canonical SMILES: Oc1ccc(c(c1)c1ccccc1Cl)O.O
• InChI: InChI=1S/C12H9ClO2.H2O/c13-11-4-2-1-3-9(11)10-7-8(14)5-6-12(10)15;/h1-7,14-15H;1H2
• InChIKey: HAFPEIIHHPUZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)benzene-1,4-diol hydrate
• IUPAC Traditional name: 2-(2-chlorophenyl)benzene-1,4-diol hydrate
• Synonyms: 2′-Chloro-2,5-dihydroxybiphenyl; 2-(2-Chlorophenyl)hydroquinone hydrate; 2-(2-氯苯基)对苯二酚 水合物

Database IDs

• CAS Number: 305808-20-2
• MDL Number: MFCD00149580
• PubChem SID: 162231977; 24855665
• PubChem CID: 16211734

CALCULATED PROPERTIES

• Acid pKa: 9.349085
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.617324
• LogD (pH = 7.4): 3.6125562
• Log P: 3.6173851
• Molar Refractivity: 59.9608 cm^3
• Polarizability: 24.357624 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: ClC6H4C6H3(OH)2 · xH2O

DETAILS

Sigma Aldrich - 258865

Packaging
50 g in poly bottle