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2536-35-8 molecular structure
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16-bromohexadecanoic acid

ChemBase ID: 91044
Molecular Formular: C16H31BrO2
Molecular Mass: 335.32014
Monoisotopic Mass: 334.15074223
SMILES and InChIs

SMILES:
BrCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES:
BrCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
InChIKey:
PFNCOYVEMJYEED-UHFFFAOYSA-N

Cite this record

CBID:91044 http://www.chembase.cn/molecule-91044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-bromohexadecanoic acid
IUPAC Traditional name
16-bromohexadecanoic acid
Synonyms
16-Bromohexadecanoic acid
16-Bromohexadecanoic acid
16-溴十六烷酸
CAS Number
2536-35-8
MDL Number
MFCD00040779
PubChem SID
24868401
24880220
162077748
PubChem CID
620397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 620397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 5.704186 
LogD (pH = 7.4) 3.9450507  Log P 6.359991 
Molar Refractivity 85.0468 cm3 Polarizability 33.33674 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-71 °C(lit.) expand Show data source
69-70°C expand Show data source
70-73 °C(lit.) expand Show data source
Boiling Point
214-217 °C/1 mmHg(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
38 expand Show data source
Safety Statements
37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99% expand Show data source
85% expand Show data source
Grade
technical grade expand Show data source
Impurities
<15% 16-[(16-bromo-1-oxohexadecyl)oxy]hexadecanoic acid expand Show data source
Linear Formula
BrCH2(CH2)14CO2H expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR6482 external link
Radiopharmaceutical precursor
Sigma Aldrich - 568708 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 448338 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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