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402-04-0 molecular structure
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1-bromo-2-chloro-4-(trifluoromethyl)benzene

ChemBase ID: 61798
Molecular Formular: C7H3BrClF3
Molecular Mass: 259.4509296
Monoisotopic Mass: 257.90587444
SMILES and InChIs

SMILES:
C(c1cc(c(cc1)Br)Cl)(F)(F)F
Canonical SMILES:
Brc1ccc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C7H3BrClF3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKey:
RVTIHGGJJMXISV-UHFFFAOYSA-N

Cite this record

CBID:61798 http://www.chembase.cn/molecule-61798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-chloro-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-2-chloro-4-(trifluoromethyl)benzene
Synonyms
1-Bromo-2-chloro-4-(trifluoromethyl)benzene
1-Bromo-2-chloro-4-trifluoromethylbenzene
4-Bromo-3-chlorobenzotrifluoride
CAS Number
402-04-0
MDL Number
MFCD00673985
PubChem SID
162027537
PubChem CID
14273266

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2238917  LogD (pH = 7.4) 4.2238917 
Log P 4.2238917  Molar Refractivity 44.4593 cm3
Polarizability 16.688402 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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