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23135-16-2 molecular structure
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1-chloro-4-(1,2-dibromoethyl)benzene

ChemBase ID: 140037
Molecular Formular: C8H7Br2Cl
Molecular Mass: 298.40218
Monoisotopic Mass: 295.8603019
SMILES and InChIs

SMILES:
c1cc(ccc1C(CBr)Br)Cl
Canonical SMILES:
BrCC(c1ccc(cc1)Cl)Br
InChI:
InChI=1S/C8H7Br2Cl/c9-5-8(10)6-1-3-7(11)4-2-6/h1-4,8H,5H2
InChIKey:
LBLPNCDPGCZTRP-UHFFFAOYSA-N

Cite this record

CBID:140037 http://www.chembase.cn/molecule-140037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(1,2-dibromoethyl)benzene
IUPAC Traditional name
1-chloro-4-(1,2-dibromoethyl)benzene
Synonyms
1-Chloro-4-(1,2-dibromoethyl)benzene
1-氯-4-(1,2-二溴乙基)苯
CAS Number
23135-16-2
MDL Number
MFCD00634325
PubChem SID
24885248
162234282
PubChem CID
11403793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
674982 external link Add to cart Please log in.
Data Source Data ID
PubChem 11403793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.25978  LogD (pH = 7.4) 4.25978 
Log P 4.25978  Molar Refractivity 55.7102 cm3
Polarizability 21.560875 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
45-49 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
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
Risk Statements
36/37/38-51/53 expand Show data source
Safety Statements
26-61 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
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
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7Br2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 674982 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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