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6320-40-7 molecular structure
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1,3,5-tribromo-2-methylbenzene

ChemBase ID: 89991
Molecular Formular: C7H5Br3
Molecular Mass: 328.8266
Monoisotopic Mass: 325.79413616
SMILES and InChIs

SMILES:
Brc1cc(cc(c1C)Br)Br
Canonical SMILES:
Brc1cc(Br)c(c(c1)Br)C
InChI:
InChI=1S/C7H5Br3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3
InChIKey:
BFRIZWKDNUHPHL-UHFFFAOYSA-N

Cite this record

CBID:89991 http://www.chembase.cn/molecule-89991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-tribromo-2-methylbenzene
IUPAC Traditional name
2,4,6-tribromotoluene
Synonyms
2-Methyl-1,3,5-tribromobenzene
2,4,6-Tribromotoluene 98%
1,3,5-Tribromo-2-methylbenzene
2,4,6-Tribromotoluene
2,4,6-tribromotoluene
2,4,6-三溴甲苯
CAS Number
6320-40-7
EC Number
228-672-2
MDL Number
MFCD00013527
Beilstein Number
2359313
PubChem SID
162076846
24880235
PubChem CID
33916

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.792925  LogD (pH = 7.4) 4.792925 
Log P 4.792925  Molar Refractivity 53.9676 cm3
Polarizability 21.060577 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)
Melting Point
67-70°C expand Show data source
67-70°C expand Show data source
68-71 °C(lit.) expand Show data source
Boiling Point
290°C expand Show data source
290°C expand Show data source
Density
2.479 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
Br3C6H2CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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