4-(trifluoromethyl)phenol

• ChemBase ID: 3269
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: Oc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)O)(F)F
• InChI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
• InChIKey: BAYGVMXZJBFEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)phenol
• IUPAC Traditional name: α,α,α-trifluoro-P-cresol
• Synonyms: Alpha,Alpha,Alpha-Trifluoro-P-Cresol; α,α,α-Trifluoro-p-cresol; 4-Hydroxybenzotrifluoride; 4-(Trifluoromethyl)phenol; 4-(trifluoromethyl)phenol; alpha,alpha,alpha-Trifluoro-p-cresol; α,α,α-三氟对甲酚; 对三氟甲基苯酚; 4-(三氟甲基)苯酚

Database IDs

• CAS Number: 402-45-9
• EC Number: 206-945-7
• MDL Number: MFCD00002363
• Beilstein Number: 1637019
• PubChem SID: 24850747; 160966711; 46507301
• PubChem CID: 67874

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.387031
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.547473
• LogD (pH = 7.4): 2.5431037
• Log P: 2.547529
• Molar Refractivity: 34.0126 cm^3
• Polarizability: 12.200335 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.65
• LOG S: -1.51
• Solubility (Water): 5.06e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C; 45-47 °C(lit.); 45-47°C
• Flash Point: 183.2 °F; 84 °C; 84°C(183°F)
• Hydrophobicity(logP): 2.877

Safety Information

• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2926; UN3261
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 22-37/38-41
• Safety Statements: 26-39; 9-20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H315-H318-H335; H301-H311-H332-H314-H318
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338; P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2926 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CF3C6H4OH

DETAILS

DrugBank - DB03610

Drug information: experimental

Sigma Aldrich - 178470

Packaging
1, 5, 25 g in glass bottle