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54971-26-5 molecular structure
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2-bromohexanoyl bromide

ChemBase ID: 150876
Molecular Formular: C6H10Br2O
Molecular Mass: 257.951
Monoisotopic Mass: 255.90983894
SMILES and InChIs

SMILES:
CCCCC(C(=O)Br)Br
Canonical SMILES:
CCCCC(C(=O)Br)Br
InChI:
InChI=1S/C6H10Br2O/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3
InChIKey:
CSFUYRGXBNPTSR-UHFFFAOYSA-N

Cite this record

CBID:150876 http://www.chembase.cn/molecule-150876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromohexanoyl bromide
IUPAC Traditional name
2-bromohexanoyl bromide
Synonyms
2-Bromohexanoyl bromide
2-溴己酰溴
CAS Number
54971-26-5
EC Number
259-417-3
MDL Number
MFCD00000161
PubChem SID
24858546
162245036
PubChem CID
3016923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
306924 external link Add to cart Please log in.
Data Source Data ID
PubChem 3016923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.029068  H Acceptors
H Donor LogD (pH = 5.5) 3.1632998 
LogD (pH = 7.4) 3.1632998  Log P 3.1632998 
Molar Refractivity 45.0577 cm3 Polarizability 17.720078 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85-90 °C/12 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.628 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.503(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34-36/37 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95% expand Show data source
Linear Formula
CH3(CH2)3CH(Br)COBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 306924 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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