2-(chloromethyl)-1,3-difluorobenzene

• ChemBase ID: 11913
• Molecular Formular: C7H5ClF2
• Molecular Mass: 162.5644064
• Monoisotopic Mass: 162.00478428
• SMILES: c1ccc(c(c1F)CCl)F
• Canonical SMILES: ClCc1c(F)cccc1F
• InChI: InChI=1S/C7H5ClF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: MJXRENZUAQXZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-difluorobenzene
• IUPAC Traditional name: 2-(chloromethyl)-1,3-difluorobenzene
• Synonyms: 2,6-Difluorobenzyl chloride; 2,6-Difluorobenzyl chloride 97%; 2,6-Difluorobenzyl chloride; 2-(chloromethyl)-1,3-difluorobenzene; 2,6-二氟苄基基氯; 2,6-二氟苄基氯

Database IDs

• CAS Number: 697-73-4
• EC Number: 000-000-0
• MDL Number: MFCD00191346
• Beilstein Number: 243793
• PubChem SID: 24879830; 160975220
• PubChem CID: 581570

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8458917
• LogD (pH = 7.4): 2.8458917
• Log P: 2.8458917
• Molar Refractivity: 36.3577 cm^3
• Polarizability: 13.475525 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35°C; 32-38°C; 34-38 °C(lit.)
• Boiling Point: 172-173°C/640mm; 172-173°C/640mm; 76°C/22mm
• Hydrophobicity(logP): 2.99

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CH2Cl

DETAILS

Sigma Aldrich - 559954

Packaging
5, 25 g in glass bottle