(2-methylphenyl)(phenyl)methanol

• ChemBase ID: 145048
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: Cc1ccccc1C(c1ccccc1)O
• Canonical SMILES: Cc1ccccc1C(c1ccccc1)O
• InChI: InChI=1S/C14H14O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14-15H,1H3
• InChIKey: MXHXXJOHFRHBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)(phenyl)methanol
• IUPAC Traditional name: phenyl-O-tolylcarbinol
• Synonyms: 2-Methylbenzhydrol; Phenyl(o-tolyl)methanol; 2-Methyldiphenylmethanol; Phenyl o-tolyl carbinol; o-Methylbenzhydrol; α-(2-Methylphenyl)benzenemethanol; α-(2-Methylphenyl)benzyl Alcohol; 2-Methylbenzhydrol; (2-Methylphenyl)phenylmethanol; 2-Methylbenzhydrol; NSC 27910; Phenyl(2-tolyl)methanol; 2-甲基二苯甲醇; 2-甲基二苯基甲醇

Database IDs

• CAS Number: 5472-13-9; 7111-76-4
• EC Number: 226-810-6
• MDL Number: MFCD00004490
• Beilstein Number: 1952703
• PubChem SID: 24851408; 162239258
• PubChem CID: 95659

CALCULATED PROPERTIES

• Acid pKa: 13.759892
• 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: 24.190731 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95 °C(lit.); 93-95°C
• Boiling Point: 323 °C(lit.); 323°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 95+%; 98+%
• Linear Formula: CH3C6H4CH(C6H5)OH

DETAILS

Sigma Aldrich - 189960

Packaging
25 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 189960.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - M288920

A metabolite of the antihistaminic Orphenadrine (O695300).

REFERENCES

• Ellison, T. et al.: J. Pharmacol. Exp. Therap., 176, 284 (1971)
• Schultz, T. et al.: J. App. Toxicol., 13, 429 (1971)