4-[2,2-dichloro-1-(4-hydroxyphenyl)ethenyl]phenol

• ChemBase ID: 136720
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1cc(ccc1C(=C(Cl)Cl)c1ccc(cc1)O)O
• Canonical SMILES: ClC(=C(c1ccc(cc1)O)c1ccc(cc1)O)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
• InChIKey: OWEYKIWAZBBXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,2-dichloro-1-(4-hydroxyphenyl)ethenyl]phenol
• IUPAC Traditional name: dihydroxymethoxychlor olefin
• Synonyms: Bis(4-hydroxyphenyl)-2,2-dichloroethylene; Bisphenol C; 2,2-双(4-羟基苯基)-1,1-二氯乙烯; 双酚 C

Database IDs

• CAS Number: 14868-03-2
• EC Number: 238-940-0
• MDL Number: MFCD00233304
• PubChem SID: 162230990; 24879333
• PubChem CID: 84677

CALCULATED PROPERTIES

• Acid pKa: 8.876949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.290163
• LogD (pH = 7.4): 4.2760715
• Log P: 4.290344
• Molar Refractivity: 93.6584 cm^3
• Polarizability: 28.317232 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-217 °C(lit.)

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: 98%
• Linear Formula: Cl2C=C(C6H4OH)2

DETAILS

Sigma Aldrich - 553476

Application
Used in the preparation of flame-resistant polycarbonates; Modifier to form thermosets with improved flame resistant.