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629-04-9 molecular structure
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1-bromoheptane

ChemBase ID: 79140
Molecular Formular: C7H15Br
Molecular Mass: 179.098
Monoisotopic Mass: 178.03571248
SMILES and InChIs

SMILES:
BrCCCCCCC
Canonical SMILES:
CCCCCCCBr
InChI:
InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKey:
LSXKDWGTSHCFPP-UHFFFAOYSA-N

Cite this record

CBID:79140 http://www.chembase.cn/molecule-79140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromoheptane
IUPAC Traditional name
1-bromoheptane
Synonyms
Heptyl bromide
1-Bromoheptane
1-Bromoheptane
n-HEPTYL BROMIDE
n-Heptyl bromide
1-溴代庚烷
1-溴庚烷
CAS Number
629-04-9
EC Number
211-068-8
MDL Number
MFCD00000273
Beilstein Number
1697160
PubChem SID
162043903
24891819
24850396
PubChem CID
12369

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.679115  LogD (pH = 7.4) 3.679115 
Log P 3.679115  Molar Refractivity 41.9724 cm3
Polarizability 16.272566 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
-58 °C(lit.) expand Show data source
-58°C expand Show data source
Boiling Point
179-180°C expand Show data source
180 °C(lit.) expand Show data source
Flash Point
140 °F expand Show data source
60 °C expand Show data source
60°C(140°F) expand Show data source
Density
1.139 expand Show data source
1.14 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4499 expand Show data source
n20/D 1.4499(lit.) expand Show data source
n20/D 1.451 expand Show data source
Vapor Density
6.18 (vs air) expand Show data source
Storage Warning
Irritant/Flammable expand Show data source
RTECS
MI8100000 expand Show data source
European Hazard Symbols
X 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
3 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
20-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
95+% 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)6Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222782 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B67570 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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