4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol

• ChemBase ID: 151146
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: Cc1cc(ccc1O)C(C)(C)c1ccc(c(c1)C)O
• Canonical SMILES: Oc1ccc(cc1C)C(c1ccc(c(c1)C)O)(C)C
• InChI: InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3
• InChIKey: YMTYZTXUZLQUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
• IUPAC Traditional name: bisphenol C
• Synonyms: 4,4′-Isopropylidenedi-o-cresol; 2,2-Bis(4-hydroxy-3-methylphenyl)propane; 4,4′-(1-甲基亚乙基)双(2-甲基苯酚); 2,2-双(4-羟基-3-甲基苯基)丙烷

Database IDs

• CAS Number: 79-97-0
• EC Number: 201-240-0
• MDL Number: MFCD00002232
• PubChem SID: 24891789; 162245304
• PubChem CID: 6620

CALCULATED PROPERTIES

• Acid pKa: 10.137393
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.0718083
• LogD (pH = 7.4): 5.0710278
• Log P: 5.0718184
• Molar Refractivity: 89.3575 cm^3
• Polarizability: 30.122818 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.)
• Boiling Point: 238-240 °C/12 mmHg(lit.)

Safety Information

• RTECS: GP1750000
• 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: 97%
• Linear Formula: (CH3)2C[C6H3(CH3)OH]2

DETAILS

Sigma Aldrich - B45712

Packaging
25 g in glass bottle
Application
Used as a color-developer in thermosensitive recording materials.1,2