1-chloro-2,4-difluorobenzene

• ChemBase ID: 7047
• Molecular Formular: C6H3ClF2
• Molecular Mass: 148.5378264
• Monoisotopic Mass: 147.98913422
• SMILES: c1(F)c(Cl)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C6H3ClF2/c7-5-2-1-4(8)3-6(5)9/h1-3H
• InChIKey: AJCSNHQKXUSMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1435-44-5
• MDL Number: MFCD00042569
• Beilstein Number: 2081077
• PubChem SID: 24860345; 160970354
• PubChem CID: 137001

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: 11.7450285 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -26°C; -26°C
• Boiling Point: 126-127°C; 127 °C(lit.); 127-128°C
• Flash Point: 32°C; 32°C(89°F); 33 °C; 91.4 °F
• Density: 1.353; 1.353 g/mL at 25 °C(lit.)
• Refractive Index: 1.475; 1.4750; n20/D 1.475(lit.)
• Hydrophobicity(logP): 3.141

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 95%; 98%
• Linear Formula: ClC6H3F2

DETAILS

Sigma Aldrich - 335789

Packaging
25, 100 g in glass bottle