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

• ChemBase ID: 93200
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: Brc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: Brc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3
• InChIKey: ZKABPUGKDKWJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methyl-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-methyl-4-(trifluoromethoxy)benzene
• Synonyms: 1-Bromo-2-methyl-4-(trifluoromethoxy)benzene; 2-Bromo-5-(trifluoromethoxy)toluene 98%; 2-Methyl-4-(trifluoromethoxy)bromobenzene; 2-甲基-4-(三氟甲氧基)溴苯

Database IDs

• CAS Number: 261951-96-6
• MDL Number: MFCD01631545
• PubChem SID: 162079885; 24885040
• PubChem CID: 2775560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6865315
• LogD (pH = 7.4): 4.6865315
• Log P: 4.6865315
• Molar Refractivity: 41.7923 cm^3
• Polarizability: 17.160131 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 172.4 °F; 78 °C; 78.3°C
• Density: 1.559; 1.559 g/mL at 25 °C
• Refractive Index: 1.469; n20/D 1.469

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6BrF3O

DETAILS

Sigma Aldrich - 669350

Packaging
1, 10 g in glass bottle