1-(chloromethyl)-3-fluorobenzene

• ChemBase ID: 96994
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: ClCc1cc(ccc1)F
• Canonical SMILES: ClCc1cccc(c1)F
• InChI: InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: XBDXMDVEZLOGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-fluorobenzene
• IUPAC Traditional name: M-fluorobenzyl chloride
• Synonyms: α-Chloro-3-fluorotoluene; 1-Chloromethyl-3-fluorobenzene; 3-Fluorobenzyl chloride; 1-(Chloromethyl)-3-fluorobenzene; alpha-Chloro-3-fluorotoluene; 3-Fluorobenzyl chloride 97%; m-FLUOROBENZYL CHLORIDE; 1-(Chloromethyl)-3-fluorobenzene; 3-氟氯苄; 3-氟苄氯; 间氟氯苄; 3-氟苄氯

Database IDs

• CAS Number: 456-42-8
• EC Number: 207-264-8
• MDL Number: MFCD00000904
• Beilstein Number: 742265
• PubChem SID: 162083624; 24870495; 24894949
• PubChem CID: 9974

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7031898
• LogD (pH = 7.4): 2.7031898
• Log P: 2.7031898
• Molar Refractivity: 36.1413 cm^3
• Polarizability: 13.673686 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176-177 °C; 176-177°C; 84°C/29mm
• Flash Point: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• Density: 1.194 g/mL at 25 °C(lit.); 1.213; 1.22 g/ml
• Refractive Index: 1.5110; 1.5120; n20/D 1.511(lit.); n20/D 1.512

Safety Information

• Storage Warning: Corrosive/Flammable/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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: ≥96.0% (GC); 96%; 97%
• Grade: purum
• Linear Formula: FC6H4CH2Cl

DETAILS

MP Biomedicals - 02158098

1 ml = approx. 1.22 g

Sigma Aldrich - F7806

Packaging
5 g in glass bottle