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402-07-3 molecular structure
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1-bromo-2-methoxy-4-(trifluoromethyl)benzene

ChemBase ID: 70983
Molecular Formular: C8H6BrF3O
Molecular Mass: 255.0318496
Monoisotopic Mass: 253.95541147
SMILES and InChIs

SMILES:
C(c1cc(c(cc1)Br)OC)(F)(F)F
Canonical SMILES:
COc1cc(ccc1Br)C(F)(F)F
InChI:
InChI=1S/C8H6BrF3O/c1-13-7-4-5(8(10,11)12)2-3-6(7)9/h2-4H,1H3
InChIKey:
FQLLPTWRKUGXEN-UHFFFAOYSA-N

Cite this record

CBID:70983 http://www.chembase.cn/molecule-70983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-methoxy-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-2-methoxy-4-(trifluoromethyl)benzene
Synonyms
4-Bromo-3-methoxybenzotrifluoride
1-Bromo-2-methoxy-4-(trifluoromethyl)benzene
CAS Number
402-07-3
MDL Number
MFCD04115974
PubChem SID
162036691
PubChem CID
4991145

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4621756  LogD (pH = 7.4) 3.4621756 
Log P 3.4621756  Molar Refractivity 46.1177 cm3
Polarizability 17.212347 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Toxic 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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