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

• ChemBase ID: 296282
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: COc1cccc(c1Cl)C(F)(F)F
• Canonical SMILES: COc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c1-13-6-4-2-3-5(7(6)9)8(10,11)12/h2-4H,1H3
• InChIKey: KVAHJTNAVKFFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660322
• PubChem SID: 180681813
• PubChem CID: 17750815

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: 16.072744 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4820

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%