2-bromo-1,3-dichloro-5-(trifluoromethyl)benzene

• ChemBase ID: 94180
• Molecular Formular: C7H2BrCl2F3
• Molecular Mass: 293.8959896
• Monoisotopic Mass: 291.86690208
• SMILES: Clc1c(c(cc(c1)C(F)(F)F)Cl)Br
• Canonical SMILES: Brc1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2BrCl2F3/c8-6-4(9)1-3(2-5(6)10)7(11,12)13/h1-2H
• InChIKey: IQHSSYROJYPFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-dichloro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1,3-dichloro-5-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-1,3-dichloro-5-(trifluoromethyl)benzene; 4-Bromo-3,5-dichlorobenzotrifluoride 97%; 4-Bromo-3,5-dichlorobenzotrifluoride; 4-溴-3,5-二氯三氟甲苯

Database IDs

• CAS Number: 118754-53-3
• MDL Number: MFCD00221020
• PubChem SID: 24884137; 162080835
• PubChem CID: 1268256

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.827936
• LogD (pH = 7.4): 4.827936
• Log P: 4.827936
• Molar Refractivity: 49.2641 cm^3
• Polarizability: 18.725763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92 °C/10 mmHg; 91-92°C/10mm; 91-92°C/10mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.833; 1.833 g/mL at 25 °C
• Refractive Index: 1.5200; n20/D 1.520

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319-H413
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H2BrCl2F3

DETAILS

Sigma Aldrich - 655996

Packaging
1 g in glass bottle