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111-25-1 molecular structure
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111-25-1 molecular structure
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1-bromohexane

ChemBase ID: 107041
Molecular Formular: C6H13Br
Molecular Mass: 165.07142
Monoisotopic Mass: 164.02006242
SMILES and InChIs

SMILES:
 CCCCCCBr
Canonical SMILES:
 CCCCCCBr
InChI:
 InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKey:
 MNDIARAMWBIKFW-UHFFFAOYSA-N

Cite this record

CBID:107041 http://www.chembase.cn/molecule-107041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromohexane
IUPAC Traditional name
1-bromohexane
Synonyms
1-BROMOHEXANE
Bromohexane
Hexyl bromide
1-Hexyl bromide
n-Hexyl bromide
1-Bromohexane
n-Hexyl bromide
己基溴
1-溴己烷
CAS Number
111-25-1
EC Number
203-850-2
MDL Number
MFCD00000271
Beilstein Number
1731290
PubChem SID
24891825
162093151
PubChem CID
8101
Chemspider ID
7810
MeSH Name
1-bromohexane
Wikipedia Title
1-Bromohexane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich B68240 external link Add to cart 17320 external link Add to cart
MP Biomedicals 05202323 external link Add to cart
Alfa Aesar A15166 external link Add to cart
InterBioScreen BB_SC-6675 external link Add to cart
Wikipedia 1-Bromohexane external link
PubChem 8101 external link
A&J Pharmtech AJA-O2648 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
B68240 external link Add to cart Please log in.
17320 external link Add to cart Please log in.
MP Biomedicals
05202323 external link Add to cart Please log in.
Alfa Aesar
A15166 external link Add to cart Please log in.
InterBioScreen
BB_SC-6675 external link Add to cart Please log in.
A&J Pharmtech
AJA-O2648 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 1-Bromohexane external link
PubChem 8101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.2345464  LogD (pH = 7.4) 3.2345464 
Log P 3.2345464  Molar Refractivity 37.3714 cm3
Polarizability 14.456998 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 4  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Soluble in Alcohol, ether expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
-84.70°C (188.45K) expand Show data source
-85 °C(lit.) expand Show data source
-85°C expand Show data source
-85°C expand Show data source
Boiling Point
153.85 - 157.85°C (427 - 431 K) expand Show data source
154-158 °C(lit.) expand Show data source
154-158°C expand Show data source
156°C expand Show data source
Flash Point
134.6 °F expand Show data source
50°C(122°F) expand Show data source
57 °C expand Show data source
57°C (134.6°F) expand Show data source
Density
1.176 expand Show data source
1.176 g/ml expand Show data source
1.176 g/mL expand Show data source
1.176 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4475 expand Show data source
1.448 expand Show data source
n20/D 1.448 expand Show data source
n20/D 1.448(lit.) expand Show data source
Vapor Pressure
<10 mmHg ( 20 °C) expand Show data source
Vapor Density
5.7 (vs air) expand Show data source
Heat Capacity
219.7 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-4026.2–-4023.0 kJ mol-1 expand Show data source
Std enthalpy of formation
-196.1–-192.9 kJ mol-1 expand Show data source
Std molar entropy
452.92 J K-1 mol-1 expand Show data source
RTECS
MO0925000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-38-51/53 expand Show data source
36/37/38 expand Show data source
R:10 expand Show data source
R36/37/38 expand Show data source
Safety Statements
23-37-61 expand Show data source
26-36 expand Show data source
S:9-16-29 expand Show data source
S26, S36 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS flame expand Show data source
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
NFPA704
NFPA 704 diagram
2
1
0
 expand Show data source
LD50
1.226 g/kg (IP, mouse) expand Show data source
GHS Hazard statements
226, 315, 319, 335 expand Show data source
H226-H315-H319-H335 expand Show data source
H330-H315-H226-H411-H401 expand Show data source
GHS Precautionary statements
261, 305+351+338 expand Show data source
P261-P280G-P273 expand Show data source
P261-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
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)5Br expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - 1-Bromohexane external link
Sigma Aldrich - B68240 external link
Packaging
1 kg in glass bottle
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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