(4-methylphenyl)(phenyl)methanol

• ChemBase ID: 76373
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: OC(c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)O
• InChI: InChI=1S/C14H14O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10,14-15H,1H3
• InChIKey: IHASOVONMUHDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)(phenyl)methanol
• IUPAC Traditional name: phneyl-P-tolylcarbinol
• Synonyms: Phenyl p-tolyl carbinol; Benzhydryl alcohol, polymer supported; 4-Methylbenzhydrol; 4-Methyldiphenylmethanol; 4-Methylbenzhydrol; Phenyl(p-tolyl)methanol; 二苯甲基醇, 键合于树脂; 4-甲基二苯甲醇

Database IDs

• CAS Number: 1517-63-1
• EC Number: 216-171-1
• MDL Number: MFCD00004492; MFCD03702609
• Beilstein Number: 2048849
• PubChem SID: 24851407; 162041278
• PubChem CID: 95377

CALCULATED PROPERTIES

• Acid pKa: 13.778214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5035577
• LogD (pH = 7.4): 3.5035574
• Log P: 3.5035577
• Molar Refractivity: 62.1979 cm^3
• Polarizability: 24.19031 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Beads
• Melting Point: 50-54 °C(lit.); 50-54°C
• Flash Point: >113 °C; >235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 1% cross-linked, 100-200 mesh, 0.3-2.0 mmol/g on poly(styrene-divinylbenzene); 95+%; 98%; 98+%
• Linear Formula: CH3C6H4CH(C6H5)OH