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615-59-8 molecular structure
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1,4-dibromo-2-methylbenzene

ChemBase ID: 91000
Molecular Formular: C7H6Br2
Molecular Mass: 249.93054
Monoisotopic Mass: 247.88362419
SMILES and InChIs

SMILES:
Brc1c(cc(cc1)Br)C
Canonical SMILES:
Brc1ccc(c(c1)C)Br
InChI:
InChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey:
QKEZTJYRBHOKHH-UHFFFAOYSA-N

Cite this record

CBID:91000 http://www.chembase.cn/molecule-91000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromo-2-methylbenzene
IUPAC Traditional name
benzene, 1,4-dibromo-2-methyl-
Synonyms
1,4-dibromo-2-methylbenzene
2,5-Dibromotoluene 97%
2,5-DIBROMO TOLUENE
2,5-Dibromotoluene
2,5-Dibromotoluene
2,5-二溴甲苯
CAS Number
615-59-8
EC Number
210-437-0
MDL Number
MFCD00000090
Beilstein Number
1859123
PubChem SID
24855090
162077704
PubChem CID
12006

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0241723  LogD (pH = 7.4) 4.0241723 
Log P 4.0241723  Molar Refractivity 46.3448 cm3
Polarizability 17.885117 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
05-Jun°C expand Show data source
5 - 6°C expand Show data source
5-6 °C(lit.) expand Show data source
5-6°C expand Show data source
Boiling Point
106-108°C/10mm expand Show data source
135-136 °C/35 mmHg(lit.) expand Show data source
135-1360°C/35mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.813 expand Show data source
1.815 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.602 expand Show data source
1.6020 expand Show data source
n20/D 1.602(lit.) expand Show data source
Hydrophobicity(logP)
4.367 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3Br2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221670 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 250988 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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