4-[(4-hydroxyphenyl)methyl]phenol; ethane-1,2-diol; prop-2-enoic acid

• ChemBase ID: 147310
• Molecular Formular: C18H22O6
• Molecular Mass: 334.36368
• Monoisotopic Mass: 334.14163842
• SMILES: C=CC(=O)O.c1cc(ccc1Cc1ccc(cc1)O)O.C(CO)O
• Canonical SMILES: Oc1ccc(cc1)Cc1ccc(cc1)O.C=CC(=O)O.OCCO
• InChI: InChI=1S/C13H12O2.C3H4O2.C2H6O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-3(4)5;3-1-2-4/h1-8,14-15H,9H2;2H,1H2,(H,4,5);3-4H,1-2H2
• InChIKey: OTXNLBPVRKDFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxyphenyl)methyl]phenol; ethane-1,2-diol; prop-2-enoic acid
• IUPAC Traditional name: acrylic acid; bis(4-hydroxyphenyl)methane; ethylene glycol
• Synonyms: Bisphenol F ethoxylate (2 EO/phenol) diacrylate; 双酚 F 乙氧酸(2 EO/苯基)二丙烯酸

Database IDs

• CAS Number: 120750-67-6
• MDL Number: MFCD02097753
• PubChem SID: 24873080; 162241500
• PubChem CID: 16213669

CALCULATED PROPERTIES

• Acid pKa: 9.839896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4578896
• LogD (pH = 7.4): 3.4563425
• Log P: 3.457909
• Molar Refractivity: 59.757 cm^3
• Polarizability: 22.901043 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Contains: 100 ppm monomethyl ether hydroquinone as inhibitor
• Mol. Weight: average Mn ~484
• Linear Formula: [H2C=CHCO2(CH2CH2O)nC6H4-4-]2CH2

DETAILS

Sigma Aldrich - 496731

Packaging
100 mL in poly bottle