1-(2-bromoethyl)-2-(trifluoromethyl)benzene

• ChemBase ID: 99000
• Molecular Formular: C9H8BrF3
• Molecular Mass: 253.0590296
• Monoisotopic Mass: 251.97614692
• SMILES: BrCCc1c(cccc1)C(F)(F)F
• Canonical SMILES: BrCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H8BrF3/c10-6-5-7-3-1-2-4-8(7)9(11,12)13/h1-4H,5-6H2
• InChIKey: QECZMYGJNDGESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-bromoethyl)-2-(trifluoromethyl)benzene
• Synonyms: 1-(2-Bromoethyl)-2-(trifluoromethyl)benzene; 2-(Trifluoromethyl)phenethyl bromide; 2-(Trifluoromethyl)phenethyl bromide; 1-(2-溴乙基)-2-(三氟甲基)苯; 2-(三氟甲基)苯乙基溴

Database IDs

• CAS Number: 94022-95-4
• EC Number: 301-590-5
• MDL Number: MFCD10567021
• PubChem SID: 162085302
• PubChem CID: 3023321

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9124928
• LogD (pH = 7.4): 3.9124928
• Log P: 3.9124928
• Molar Refractivity: 49.6371 cm^3
• Polarizability: 18.025623 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/0.4mm
• Flash Point: 210°C
• Density: 1.517; 1.517 g/mL at 25 °C
• Refractive Index: 1.493; n20/D 1.493

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8BrF3

DETAILS

Sigma Aldrich - 692034

Packaging
5 g in glass bottle