1-bromo-2-methyl-3-(trifluoromethyl)benzene

• ChemBase ID: 7333
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: c1cc(c(c(c1)Br)C)C(F)(F)F
• Canonical SMILES: Brc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c1-5-6(8(10,11)12)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: OYFKTZQGAWXNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methyl-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-methyl-3-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-6-(trifluoromethyl)toluene; 2-Methyl-3-(trifluoromethyl)bromobenzene; 3-Bromo-2-methylbenzotrifluoride 97%; 3-Bromo-2-methylbenzotrifluoride; 2-Methyl-3-(trifluoromethyl)bromobenzene; 3-溴-2-甲基三氟甲苯

Database IDs

• CAS Number: 69902-83-6
• EC Number: None
• MDL Number: MFCD04038231
• PubChem SID: 160970640
• PubChem CID: 2775634

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: 16.347292 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 35°C/1mm; 35°C/1mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• 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%; 98%