2-chloro-5-(trifluoromethyl)phenol

• ChemBase ID: 7348
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1c(c(cc(c1)C(F)(F)F)O)Cl
• Canonical SMILES: Clc1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H
• InChIKey: SUIZARUATMVYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)phenol
• Synonyms: 2-Chloro-5-(trifluoromethyl)phenol; 4-Chloro-3-hydroxybenzotrifluoride 98%; 4-Chloro-3-hydroxybenzotrifluoride; 4-Chloro-3-hydroxybenzotrifluoride; 2-Chloro-5-(trifluoromethyl)phenol; 2-chloro-5-(trifluoromethyl)phenol; 2-氯-5-(三氟甲基)苯酚; 2-氯-5-羟基三氟甲苯

Database IDs

• CAS Number: 40889-91-6
• MDL Number: MFCD00019995
• Beilstein Number: 2094176
• PubChem SID: 24862580; 160970655
• PubChem CID: 123498

CALCULATED PROPERTIES

• Acid pKa: 7.531125
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1475794
• LogD (pH = 7.4): 2.91353
• Log P: 3.1515737
• Molar Refractivity: 38.8174 cm^3
• Polarizability: 14.224543 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88 °C/38 mmHg(lit.); 87-88°C/38mm; 87-88°C/38mm
• Flash Point: 114.8 °F; 46 °C; 46°C; 46°C(114°F)
• Density: 1.459; 1.459 g/mL at 25 °C(lit.)
• Refractive Index: 1.473; 1.4730; n20/D 1.473(lit.)
• Hydrophobicity(logP): 3.364

Safety Information

• Storage Warning: Flammable; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 1993; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-21/22-34; 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H314-H318-H226-H302-H312
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 96%; 98%
• Linear Formula: ClC6H3(CF3)OH

DETAILS

Sigma Aldrich - 365807

Packaging
1, 5 g in glass bottle