(4-methylphenyl)methanol

• ChemBase ID: 112412
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Cc1ccc(CO)cc1
• Canonical SMILES: OCc1ccc(cc1)C
• InChI: InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
• InChIKey: KMTDMTZBNYGUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)methanol
• IUPAC Traditional name: 4-methylbenzyl alcohol
• Synonyms: p-TOLYLCARBINOL; 4-Methylbenzyl alcohol; 4-Methylbenzyl alcohol; p-Tolylmethanol; 4-甲基苯甲醇; 对甲基苄醇

Database IDs

• CAS Number: 589-18-4
• EC Number: 209-639-1
• MDL Number: MFCD00004664
• Beilstein Number: 1856550
• PubChem SID: 24847799; 162098216
• PubChem CID: 11505

CALCULATED PROPERTIES

• Acid pKa: 15.059817
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7193174
• LogD (pH = 7.4): 1.7193174
• Log P: 1.7193174
• Molar Refractivity: 37.9151 cm^3
• Polarizability: 14.560147 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C; 59-61 °C(lit.)
• Boiling Point: 217 °C(lit.); 217°C
• Density: 0.978

Safety Information

• RTECS: DO9370000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3C6H4CH2OH

DETAILS

MP Biomedicals - 05223788

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 127809

Packaging
25, 100 g in poly bottle
5 g in glass bottle

REFERENCES

• A high yield modification of the Ritter conversion of benzyl alcohols to N-acetylbenzylamines is illustrated by the reaction of this alcohol with acetonitrile in the presence of BF ₃ etherate to give N-acetyl-4-methylbenzylamine: Synth. Commun., 24, 601 (1994).