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452-62-0 molecular structure
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2-bromo-1-fluoro-4-methylbenzene

ChemBase ID: 6918
Molecular Formular: C7H6BrF
Molecular Mass: 189.0249432
Monoisotopic Mass: 187.96369041
SMILES and InChIs

SMILES:
c1(Br)c(F)ccc(c1)C
Canonical SMILES:
Cc1ccc(c(c1)Br)F
InChI:
InChI=1S/C7H6BrF/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKey:
QLRKALMVPCQTMU-UHFFFAOYSA-N

Cite this record

CBID:6918 http://www.chembase.cn/molecule-6918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-fluoro-4-methylbenzene
IUPAC Traditional name
2-bromo-1-fluoro-4-methylbenzene
Synonyms
3-Bromo-4-fluorotoluene
2-Bromo-1-fluoro-4-methylbenzene
3-Bromo-4-fluorotoluene 99%
3-Bromo-4-fluorotoluene
2-bromo-1-fluoro-4-methylbenzene
3-溴-4-氟甲苯
CAS Number
452-62-0
EC Number
207-201-4
MDL Number
MFCD00040827
Beilstein Number
1680604
PubChem SID
24860448
160970225
PubChem CID
96745

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 14.67285 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
168-170°C expand Show data source
168-170°C expand Show data source
169 °C/756 mmHg(lit.) expand Show data source
169°C expand Show data source
Flash Point
163.4 °F expand Show data source
73 °C expand Show data source
73°C expand Show data source
73°C(163°F) expand Show data source
Density
1.49 expand Show data source
1.507 expand Show data source
1.507 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.531 expand Show data source
1.5310 expand Show data source
n20/D 1.531(lit.) expand Show data source
Hydrophobicity(logP)
3.647 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 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
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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% 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 - 337013 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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