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13099-35-9 molecular structure
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16-bromoheptadecanoic acid

ChemBase ID: 91042
Molecular Formular: C17H33BrO2
Molecular Mass: 349.34672
Monoisotopic Mass: 348.1663923
SMILES and InChIs

SMILES:
O=C(O)CCCCCCCCCCCCCCC(Br)C
Canonical SMILES:
CC(CCCCCCCCCCCCCCC(=O)O)Br
InChI:
InChI=1S/C17H33BrO2/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h16H,2-15H2,1H3,(H,19,20)
InChIKey:
AILKGAODMMCLAY-UHFFFAOYSA-N

Cite this record

CBID:91042 http://www.chembase.cn/molecule-91042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-bromoheptadecanoic acid
IUPAC Traditional name
16-bromoheptadecanoic acid
Synonyms
16-Bromoheptadecanoic acid
CAS Number
13099-35-9
MDL Number
MFCD06797196
PubChem SID
162077746
PubChem CID
44119678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6480 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 6.120761 
LogD (pH = 7.4) 4.3616257  Log P 6.7765665 
Molar Refractivity 89.4656 cm3 Polarizability 35.168 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
72-74°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR6480 external link
Radiopharmaceutical precursor

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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