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202865-83-6 molecular structure
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1-bromo-3-fluoro-5-methylbenzene

ChemBase ID: 50855
Molecular Formular: C7H6BrF
Molecular Mass: 189.0249432
Monoisotopic Mass: 187.96369041
SMILES and InChIs

SMILES:
c1(cc(cc(c1)F)Br)C
Canonical SMILES:
Cc1cc(F)cc(c1)Br
InChI:
InChI=1S/C7H6BrF/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
InChIKey:
CTNFNUQREIIROB-UHFFFAOYSA-N

Cite this record

CBID:50855 http://www.chembase.cn/molecule-50855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-fluoro-5-methylbenzene
IUPAC Traditional name
1-bromo-3-fluoro-5-methylbenzene
Synonyms
3-Bromo-5-fluorotoluene
1-Bromo-3-fluoro-5-methylbenzene
3-Bromo-5-fluorotoluene 98%
1-bromo-3-fluoro-5-methylbenzene
CAS Number
202865-83-6
MDL Number
MFCD01861195
PubChem SID
162055618
PubChem CID
2773396

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 14.666773 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
63-66°C/2mm expand Show data source
Refractive Index
1.5247 expand Show data source
Hydrophobicity(logP)
3.647 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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