1-chloro-2,4-bis(trifluoromethyl)benzene

• ChemBase ID: 9533
• Molecular Formular: C8H3ClF6
• Molecular Mass: 248.5528392
• Monoisotopic Mass: 247.9827471
• SMILES: c1(Cl)c(C(F)(F)F)cc(C(F)(F)F)cc1
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3ClF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
• InChIKey: XIVDTLKMHDHQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2,4-bis(trifluoromethyl)benzene
• Synonyms: 2,4-Bis-(trifluoromethyl)chlorobenzene; 4-Chloro-1,3-bis(trifluoromethyl)benzene; 1-Chloro-2,4-bis(trifluoromethyl)benzene; 2,4-Bis(trifluoromethyl)chlorobenzene; 1,3-Bis(trifluoromethyl)-4-chlorobenzene 97%; 2,4-双(三氟甲基)氯苯

Database IDs

• CAS Number: 327-76-4
• EC Number: 000-000-0
• MDL Number: MFCD01631638
• Beilstein Number: 1978012
• PubChem SID: 160972840
• PubChem CID: 2773209

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3329873
• LogD (pH = 7.4): 4.3329873
• Log P: 4.3329873
• Molar Refractivity: 42.8102 cm^3
• Polarizability: 15.22041 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -59°C
• Boiling Point: 150-154°C; 150-154°C
• Flash Point: 59°C(138°F)
• Density: 1.52; 1.520
• Refractive Index: 1.4140

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%