1-chloro-4-methoxy-2-(trifluoromethyl)benzene

• ChemBase ID: 7323
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: c1c(c(cc(c1)OC)C(F)(F)F)Cl
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H6ClF3O/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: HUFKNQCAJLSTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxy-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-methoxy-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-(trifluoromethyl)anisole; 2-Chloro-5-methoxybenzotrifluoride; 4-Chloro-3-(trifluoromethyl)anisole; 4-氯-3-三氟甲基苯甲醚

Database IDs

• CAS Number: 400-73-7
• EC Number: 000-000-0
• MDL Number: MFCD01631404
• Beilstein Number: 3272861
• PubChem SID: 160970630
• PubChem CID: 2773853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2974677
• LogD (pH = 7.4): 3.2974677
• Log P: 3.2974677
• Molar Refractivity: 43.2997 cm^3
• Polarizability: 16.051079 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C/38mm; 113°C/38mm
• Refractive Index: 1.477; 1.4770

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%