2-chloro-3-(trifluoromethyl)phenol

• ChemBase ID: 7349
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1cc(c(c(c1)C(F)(F)F)Cl)O
• Canonical SMILES: Oc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3,12H
• InChIKey: BGXZMBZFGAIBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)phenol
• Synonyms: 2-Chloro-3-(trifluoromethyl)phenol; 2-Chloro-3-(trifluoromethyl)phenol; 2-Chloro-3-hydroxybenzotrifluoride 98%; 2-Chloro-3-hydroxybenzotrifluoride; 2-Chloro-3-hydroxybenzotrifluoride; 2-氯-3-羟基三氟甲苯; 2-氯-3-(三氟甲基)苯酚

Database IDs

• CAS Number: 138377-34-1
• MDL Number: MFCD00213793
• Beilstein Number: 9045773
• PubChem SID: 24867137; 160970656
• PubChem CID: 2736601

CALCULATED PROPERTIES

• Acid pKa: 7.6262736
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.148362
• LogD (pH = 7.4): 2.9509706
• Log P: 3.1515737
• Molar Refractivity: 38.8174 cm^3
• Polarizability: 14.236727 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C(lit.); 160°C; 160°C; 87-88°C/38mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.479; 1.479 g/mL at 25 °C(lit.)
• Refractive Index: 1.473; 1.4730; n20/D 1.482(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H302-H312-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CF3)OH

DETAILS

Sigma Aldrich - 433357

Packaging
1, 5 g in glass bottle