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51436-99-8 molecular structure
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4-bromo-2-fluoro-1-methylbenzene

ChemBase ID: 6921
Molecular Formular: C7H6BrF
Molecular Mass: 189.0249432
Monoisotopic Mass: 187.96369041
SMILES and InChIs

SMILES:
c1(Br)cc(F)c(cc1)C
Canonical SMILES:
Brc1ccc(c(c1)F)C
InChI:
InChI=1S/C7H6BrF/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
InChIKey:
YZFVUQSAJMLFOZ-UHFFFAOYSA-N

Cite this record

CBID:6921 http://www.chembase.cn/molecule-6921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-fluoro-1-methylbenzene
IUPAC Traditional name
toluene,2-fluoro-4-bromo
Synonyms
4-Bromo-2-fluorotoluene
4-Bromo-2-fluorotoluene
4-Bromo-2-fluorotoluene 99%
4-溴-2-氟甲苯
CAS Number
51436-99-8
EC Number
257-201-3
MDL Number
MFCD00013551
Beilstein Number
1859028
PubChem SID
24861289
160970228
PubChem CID
171040

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3981218  LogD (pH = 7.4) 3.3981218 
Log P 3.3981218  Molar Refractivity 38.9384 cm3
Polarizability 14.667886 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
66-68°C/8mm expand Show data source
68°C/8mm expand Show data source
Flash Point
168.8 °F expand Show data source
73°C expand Show data source
73°C(163°F) expand Show data source
76 °C expand Show data source
Density
1.492 expand Show data source
1.492 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.529 expand Show data source
1.5290 expand Show data source
n20/D 1.529(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
22-36/37/38-52/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
CH3C6H3(Br)F expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345040 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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