1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9491
• Molecular Formular: C9H5BrF6
• Molecular Mass: 307.0304192
• Monoisotopic Mass: 305.94788148
• SMILES: c1(cc(cc(c1)CBr)C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
• InChIKey: ATLQGZVLWOURFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)benzyl bromide; 1,3-Bis(trifluoromethyl)-5-(bromomethyl)benzene; 3,5-Bis(trifluoromethyl)-alpha-bromotoluene; 3,5-Bis(trifluoromethyl)benzyl bromide 98%; 1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene; 3,5-Bis(trifluoromethyl)benzyl bromide; 1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene; 1-(bromomethyl)-3,5-di(trifluoromethyl)benzene; 3,5-双(三氟甲基)溴苄; 3,5-双(三氟甲基)苄基溴; 3,5-二(三氟甲基)苄基溴

Database IDs

• CAS Number: 32247-96-4
• EC Number: 250-971-1
• MDL Number: MFCD00009905
• Beilstein Number: 656506
• PubChem SID: 24849204; 160972798; 24855968
• PubChem CID: 122573

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.50168
• LogD (pH = 7.4): 4.50168
• Log P: 4.50168
• Molar Refractivity: 50.8558 cm^3
• Polarizability: 18.102528 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18°C
• Boiling Point: 136-140°C/14mm; 136-140°C/14mm; 45-47°C/10 mm
• Flash Point: >100°C(212°F); 26 °C; 26°C; 78.8 °F
• Density: 1.675; 1.675 g/mL at 25 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445; n20/D 1.445(lit.)

Safety Information

• Storage Warning: Corrosive/Flammable/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; LACHRYMATOR, FLAMMABLE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: (CF3)2C6H3CH2Br

DETAILS

Sigma Aldrich - 263397

Packaging
1, 5 g in glass bottle