4-bromo-2-chloro-1-fluorobenzene

• ChemBase ID: 6807
• Molecular Formular: C6H3BrClF
• Molecular Mass: 209.4434232
• Monoisotopic Mass: 207.909068
• SMILES: c1(Br)cc(Cl)c(F)cc1
• Canonical SMILES: Brc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C6H3BrClF/c7-4-1-2-6(9)5(8)3-4/h1-3H
• InChIKey: CJTIWGBQCVYTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1-fluorobenzene
• IUPAC Traditional name: 4-bromo-2-chloro-1-fluorobenzene
• Synonyms: 1-Bromo-3-chloro-4-fluorobenzene; 4-Bromo-2-chloro-1-fluorobenzene; 3-Chloro-4-fluorobromobenzene; 3-Chloro-4-fluorobromobenzene; 4-Bromo-2-chloro-1-fluorobenzene; 1-Bromo-3-chloro-4-fluorobenzene; 3-Chloro-4-fluorobromobenzene 98%; 4-溴-2-氯-1-氟苯

Database IDs

• CAS Number: 60811-21-4
• EC Number: 405-580-2
• MDL Number: MFCD00051794
• Beilstein Number: 2206652
• PubChem SID: 24867080; 160970114
• PubChem CID: 3543065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.488745
• LogD (pH = 7.4): 3.488745
• Log P: 3.488745
• Molar Refractivity: 38.702 cm^3
• Polarizability: 14.970195 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188°C; 188-190°C; 194 °C(lit.); 194°C
• Flash Point: 192.2 °F; 88°C; 88°C(190°F); 89 °C
• Density: 1.727; 1.727 g/mL at 25 °C(lit.)
• Refractive Index: 1.553; 1.5530; 1.5540; n20/D 1.553(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-38-50/53
• Safety Statements: 26-36/37-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H410; H400-H410-H302-H315-H227
• GHS Precautionary statements: P210-P280-P302+P352-P321-P403+P235-P501A; P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: BrC6H3(Cl)F

DETAILS

Sigma Aldrich - 432229

Packaging
10 g in glass bottle