1-chloro-2-fluoro-3-methoxy-5-(trifluoromethyl)benzene

• ChemBase ID: 7133
• Molecular Formular: C8H5ClF4O
• Molecular Mass: 228.5713128
• Monoisotopic Mass: 227.99650534
• SMILES: c1(cc(c(c(c1)OC)F)Cl)C(F)(F)F
• Canonical SMILES: COc1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF4O/c1-14-6-3-4(8(11,12)13)2-5(9)7(6)10/h2-3H,1H3
• InChIKey: HROFCMRAPMYLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261763-01-3
• MDL Number: MFCD01631517
• PubChem SID: 160970440
• PubChem CID: 2773741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4401696
• LogD (pH = 7.4): 3.4401696
• Log P: 3.4401696
• Molar Refractivity: 43.5161 cm^3
• Polarizability: 15.998952 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4610

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%