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3278-88-4 molecular structure
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1,2,4-tribromo-5-methylbenzene

ChemBase ID: 38380
Molecular Formular: C7H5Br3
Molecular Mass: 328.8266
Monoisotopic Mass: 325.79413616
SMILES and InChIs

SMILES:
Cc1c(Br)cc(Br)c(Br)c1
Canonical SMILES:
Brc1cc(Br)c(cc1C)Br
InChI:
InChI=1S/C7H5Br3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3
InChIKey:
KZZJNNUPNNBCCH-UHFFFAOYSA-N

Cite this record

CBID:38380 http://www.chembase.cn/molecule-38380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-tribromo-5-methylbenzene
IUPAC Traditional name
1,2,4-tribromo-5-methylbenzene
Synonyms
1,2,4-Tribromo-5-methylbenzene
2,4,5-Tribromotoluene
2,4,5-Tribromotoluene
2,4,5-三溴甲苯
CAS Number
3278-88-4
MDL Number
MFCD00052984
PubChem SID
161001687
PubChem CID
137875

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 21.064203 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
112-115°C expand Show data source
112-115°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
97+% 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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