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886502-86-9 molecular structure
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2-(bromomethyl)-4-methyl-1-(trifluoromethyl)benzene

ChemBase ID: 296226
Molecular Formular: C9H8BrF3
Molecular Mass: 253.0590296
Monoisotopic Mass: 251.97614692
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)CBr)C(F)(F)F
Canonical SMILES:
BrCc1cc(C)ccc1C(F)(F)F
InChI:
InChI=1S/C9H8BrF3/c1-6-2-3-8(9(11,12)13)7(4-6)5-10/h2-4H,5H2,1H3
InChIKey:
DCECDRXXOHBVSH-UHFFFAOYSA-N

Cite this record

CBID:296226 http://www.chembase.cn/molecule-296226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)-4-methyl-1-(trifluoromethyl)benzene
IUPAC Traditional name
2-(bromomethyl)-4-methyl-1-(trifluoromethyl)benzene
Synonyms
5-Methyl-2-(trifluoromethyl)benzyl bromide
5-甲基-2-三氟甲基溴苄
CAS Number
886502-86-9
MDL Number
MFCD06660296
PubChem SID
180681757
PubChem CID
17750729

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 17750729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.137253  LogD (pH = 7.4) 4.137253 
Log P 4.137253  Molar Refractivity 49.9233 cm3
Polarizability 18.024633 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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