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4282-40-0 molecular structure
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1-iodoheptane

ChemBase ID: 89803
Molecular Formular: C7H15I
Molecular Mass: 226.09847
Monoisotopic Mass: 226.02184848
SMILES and InChIs

SMILES:
ICCCCCCC
Canonical SMILES:
CCCCCCCI
InChI:
InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKey:
LMHCYRULPLGEEZ-UHFFFAOYSA-N

Cite this record

CBID:89803 http://www.chembase.cn/molecule-89803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodoheptane
IUPAC Traditional name
1-iodoheptane
Synonyms
Heptyl iodide
1-Iodoheptane
1-Iodoheptane
n-Heptyl iodide
正碘庚烷
1-碘庚烷
CAS Number
4282-40-0
EC Number
224-285-8
MDL Number
MFCD00001104
Beilstein Number
1697161
PubChem SID
24850696
162076659
PubChem CID
20274

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1093926  LogD (pH = 7.4) 4.1093926 
Log P 4.1093926  Molar Refractivity 47.2211 cm3
Polarizability 18.55608 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
-48 °C(lit.) expand Show data source
-48°C expand Show data source
-48°C expand Show data source
-49 - -48°C expand Show data source
Boiling Point
203-205°C expand Show data source
204 °C(lit.) expand Show data source
204°C expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
78°C expand Show data source
78°C(174°F) expand Show data source
Density
1.379 expand Show data source
1.379 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.49 expand Show data source
1.4900 expand Show data source
n20/D 1.490(lit.) expand Show data source
Hydrophobicity(logP)
4.64 expand Show data source
Storage Warning
Irritant expand Show data source
Light Sensitive expand Show data source
RTECS
MJ1050000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A 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
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98%, stab. with copper expand Show data source
Linear Formula
CH3(CH2)6I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 177857 external link
Packaging
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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