4-chloro-1,2-difluorobenzene

• ChemBase ID: 7274
• Molecular Formular: C6H3ClF2
• Molecular Mass: 148.5378264
• Monoisotopic Mass: 147.98913422
• SMILES: c1c(c(cc(c1)Cl)F)F
• Canonical SMILES: Clc1ccc(c(c1)F)F
• InChI: InChI=1S/C6H3ClF2/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: OPQMRQYYRSTBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,2-difluorobenzene
• IUPAC Traditional name: 4-chloro-1,2-difluorobenzene
• Synonyms: 3,4-Difluorochlorobenzene; 1-Chloro-3,4-difluorobenzene; 1-Chloro-3,4-difluorobenzene 98%; 4-chloro-1,2-difluorobenzene; 4-Chloro-1,2-difluorobenzene; 1-Chloro-3,4-difluorobenzene; 3,4-Difluorochlorobenzene; 3,4-二氟氯苯; 4-氯-1,2-二氟苯

Database IDs

• CAS Number: 696-02-6
• MDL Number: MFCD00042572
• Beilstein Number: 2081081
• PubChem SID: 24870515; 160970581
• PubChem CID: 136519

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8626943
• LogD (pH = 7.4): 2.8626943
• Log P: 2.8626943
• Molar Refractivity: 31.2956 cm^3
• Polarizability: 11.721581 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126 °C(lit.); 128-130°C; 128-130°C
• Flash Point: 32°C(89°F); 35 °C; 95 °F
• Density: 1.33 g/mL at 25 °C(lit.); 1.35; 1.350
• Refractive Index: 1.4745; n20/D 1.475(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38; 10-36/37/38
• Safety Statements: 16-26-36; 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338; P261-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 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3F2

DETAILS

Sigma Aldrich - 468428

Packaging
25 g in glass bottle