(3-fluoro-4-methylphenyl)methanol

• ChemBase ID: 7519
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: c1c(c(cc(c1)CO)F)C
• Canonical SMILES: OCc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H9FO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3
• InChIKey: UUVJAGTYIVYFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methylphenyl)methanol
• IUPAC Traditional name: (3-fluoro-4-methylphenyl)methanol
• Synonyms: 3-Fluoro-4-methylbenzyl alcohol; 3-Fluoro-4-methylbenzyl alcohol; 3-氟-4-甲基苯甲醇

Database IDs

• CAS Number: 192702-79-7
• EC Number: 000-000-0
• MDL Number: MFCD01631533
• Beilstein Number: 7700178
• PubChem SID: 160970826
• PubChem CID: 2774590

CALCULATED PROPERTIES

• Acid pKa: 14.905491
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8620194
• LogD (pH = 7.4): 1.8620194
• Log P: 1.8620194
• Molar Refractivity: 38.1315 cm^3
• Polarizability: 14.21552 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C; 33-36°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%