1-(2-bromoethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 140779
• Molecular Formular: C9H8BrF3
• Molecular Mass: 253.0590296
• Monoisotopic Mass: 251.97614692
• SMILES: c1cc(cc(c1)C(F)(F)F)CCBr
• Canonical SMILES: BrCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8BrF3/c10-5-4-7-2-1-3-8(6-7)9(11,12)13/h1-3,6H,4-5H2
• InChIKey: AZLYAPKPZBXCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-bromoethyl)-3-(trifluoromethyl)benzene
• Synonyms: 3-(Trifluoromethyl)phenylethyl bromide; 1-(2-Bromoethyl)-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)phenethyl bromide; 1-(2-溴乙基)-3-(三氟甲基)苯; 3-(三氟甲基)苯乙基溴

Database IDs

• CAS Number: 1997-80-4
• MDL Number: MFCD03092900
• PubChem SID: 162235019
• PubChem CID: 594535

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: 18.024918 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94 °C/12 mmHg
• Density: 1.495 g/mL at 25 °C
• Refractive Index: n20/D 1.486

Safety Information

• 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: 95%
• Empirical Formula (Hill Notation): C9H8BrF3

DETAILS

Sigma Aldrich - 692042

Packaging
1 g in glass bottle