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

• ChemBase ID: 7581
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: c1c(ccc(c1OC)Cl)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c1-13-7-4-5(8(10,11)12)2-3-6(7)9/h2-4H,1H3
• InChIKey: HMFHBKVVYUOVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 402-08-4
• MDL Number: MFCD01631470
• PubChem SID: 160970888
• PubChem CID: 2773852

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: 16.06033 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4730

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• 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%