5-(chloromethyl)-1,2,3-trifluorobenzene

• ChemBase ID: 295010
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: c1c(cc(c(c1F)F)F)CCl
• Canonical SMILES: ClCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H4ClF3/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2H,3H2
• InChIKey: ALUFGPFDDJIQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,2,3-trifluorobenzene
• IUPAC Traditional name: 5-(chloromethyl)-1,2,3-trifluorobenzene
• Synonyms: 3,4,5-Trifluorobenzyl chloride; 3,4,5-三氟苄基氯

Database IDs

• CAS Number: 732306-27-3
• EC Number: 000-000-0
• MDL Number: MFCD03001154
• PubChem SID: 180680541
• PubChem CID: 17750862

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9885938
• LogD (pH = 7.4): 2.9885938
• Log P: 2.9885938
• Molar Refractivity: 36.5741 cm^3
• Polarizability: 13.354536 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4740

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%