1-fluoro-3-(trichloromethyl)benzene

• ChemBase ID: 7966
• Molecular Formular: C7H4Cl3F
• Molecular Mass: 213.4640632
• Monoisotopic Mass: 211.93626139
• SMILES: c1cc(cc(c1)C(Cl)(Cl)Cl)F
• Canonical SMILES: Fc1cccc(c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
• InChIKey: JRTYPYSADXRJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(trichloromethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(trichloromethyl)benzene
• Synonyms: 3-Fluorobenzotrichloride; 3-Fluorobenzotrichloride; 1-Fluoro-3-(trichloromethyl)benzene; 3-Fluoro-alpha,alpha,alpha-trichlorotoluene; 3-Fluorobenzotrichloride 98%; 3-氟苯三氯甲苯

Database IDs

• CAS Number: 401-77-4
• EC Number: 206-931-0
• MDL Number: MFCD00042073
• PubChem SID: 160971273
• PubChem CID: 67866

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.613856
• LogD (pH = 7.4): 3.613856
• Log P: 3.613856
• Molar Refractivity: 46.7525 cm^3
• Polarizability: 17.535624 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/45mm; 119-120°C/45mm
• Flash Point: >93°C
• Density: 1.441
• Refractive Index: 1.5325; 1.5370

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H315-H335-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%