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60811-21-4 molecular structure
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4-bromo-2-chloro-1-fluorobenzene

ChemBase ID: 6807
Molecular Formular: C6H3BrClF
Molecular Mass: 209.4434232
Monoisotopic Mass: 207.909068
SMILES and InChIs

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

Cite this record

CBID:6807 http://www.chembase.cn/molecule-6807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.488745  LogD (pH = 7.4) 3.488745 
Log P 3.488745  Molar Refractivity 38.702 cm3
Polarizability 14.970195 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
188°C expand Show data source
188-190°C expand Show data source
194 °C(lit.) expand Show data source
194°C expand Show data source
Flash Point
192.2 °F expand Show data source
88°C expand Show data source
88°C(190°F) expand Show data source
89 °C expand Show data source
Density
1.727 expand Show data source
1.727 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.553 expand Show data source
1.5530 expand Show data source
1.5540 expand Show data source
n20/D 1.553(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
UN3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-38-50/53 expand Show data source
Safety Statements
26-36/37-60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H410 expand Show data source
H400-H410-H302-H315-H227 expand Show data source
GHS Precautionary statements
P210-P280-P302+P352-P321-P403+P235-P501A expand Show data source
P273-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
BrC6H3(Cl)F expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 432229 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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