[2-chloro-5-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 7584
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: c1(ccc(c(c1)CO)Cl)C(F)(F)F
• Canonical SMILES: OCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2
• InChIKey: VEKMDPQNERMQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-chloro-5-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Chloro-5-trifluoromethylbenzyl alcohol; 4-Chloro-3-(hydroxymethyl)benzotrifluoride; 2-Chloro-5-(trifluoromethyl)benzyl alcohol; 2-Chloro-5-(trifluoromethyl)benzyl alcohol; 2-氯-5-(三氟甲基)苯甲醇

Database IDs

• CAS Number: 64372-62-9
• MDL Number: MFCD01631469
• PubChem SID: 160970891
• PubChem CID: 2778110

CALCULATED PROPERTIES

• Acid pKa: 14.621318
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6877892
• LogD (pH = 7.4): 2.6877892
• Log P: 2.6877892
• Molar Refractivity: 43.6524 cm^3
• Polarizability: 15.993495 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C; 57-60°C; 57-60°C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C8H6ClF3O

DETAILS

Sigma Aldrich - 714607

Packaging
5 g in glass bottle