4-bromo-1-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 51078
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: C(c1c(ccc(c1)Br)C)(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C8H6BrF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-4H,1H3
• InChIKey: IZFVIEYHUOUPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-methyl-2-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-2-(trifluoromethyl)toluene; 5-Bromo-2-methylbenzotrifluoride 98%; 4-Methyl-3-(trifluoromethyl)bromobenzene; 5-Bromo-2-methylbenzotrifluoride; 5-Bromo-2-methylbenzotrifluoride; 4-甲基-3-三氟甲基溴苯

Database IDs

• CAS Number: 86845-27-4
• MDL Number: MFCD01631587
• PubChem SID: 162055841
• PubChem CID: 2775635

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1332684
• LogD (pH = 7.4): 4.1332684
• Log P: 4.1332684
• Molar Refractivity: 44.6957 cm^3
• Polarizability: 16.346046 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 78°C
• Refractive Index: 1.4870

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%; 98%