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13029-09-9 molecular structure
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1-bromo-2-(2-bromophenyl)benzene

ChemBase ID: 70201
Molecular Formular: C12H8Br2
Molecular Mass: 311.99992
Monoisotopic Mass: 309.89927426
SMILES and InChIs

SMILES:
c1(c(cccc1)Br)c1c(cccc1)Br
Canonical SMILES:
Brc1ccccc1c1ccccc1Br
InChI:
InChI=1S/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
InChIKey:
DRKHIWKXLZCAKP-UHFFFAOYSA-N

Cite this record

CBID:70201 http://www.chembase.cn/molecule-70201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(2-bromophenyl)benzene
IUPAC Traditional name
1-bromo-2-(2-bromophenyl)benzene
Synonyms
2,2'-Dibromobiphenyl
2,2'-DibroMo-1,1'-biphenyl
2,2-Dibromobiphenyl
2,2′-Dibromobiphenyl
2,2'-二溴联苯基
2,2′-双溴双苯
CAS Number
13029-09-9
MDL Number
MFCD00093707
PubChem SID
162035924
PubChem CID
83060

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1579766  LogD (pH = 7.4) 5.1579766 
Log P 5.1579766  Molar Refractivity 66.4398 cm3
Polarizability 26.724928 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-81°C expand Show data source
78-82 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
UN3152 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
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
22-36/37/38-50/53 expand Show data source
52/53 expand Show data source
Safety Statements
26-36/37-60-61 expand Show data source
61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335-H410 expand Show data source
H402-H412 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338-P501 expand Show data source
P273-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H8Br2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 697885 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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