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30515-28-7 molecular structure
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7-bromoheptanoic acid

ChemBase ID: 10660
Molecular Formular: C7H13BrO2
Molecular Mass: 209.08092
Monoisotopic Mass: 208.00989166
SMILES and InChIs

SMILES:
BrCCCCCCC(=O)O
Canonical SMILES:
BrCCCCCCC(=O)O
InChI:
InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
InChIKey:
JLPQXFFMVVPIRW-UHFFFAOYSA-N

Cite this record

CBID:10660 http://www.chembase.cn/molecule-10660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromoheptanoic acid
IUPAC Traditional name
7-bromo-heptanoic acid
Synonyms
7-Bromoheptanoic acid
omega-BROMOHEPTANOIC ACID
CAS Number
30515-28-7
MDL Number
MFCD00037800
PubChem SID
160973967
PubChem CID
121723

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.049567  H Acceptors
H Donor LogD (pH = 5.5) 0.8969186 
LogD (pH = 7.4) -0.7710794  Log P 2.3588734 
Molar Refractivity 43.6378 cm3 Polarizability 16.988867 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-32°C expand Show data source
32°C expand Show data source
Boiling Point
145°C/03mm expand Show data source
145°C/3mm expand Show data source
Storage Warning
Corrosive/Light Sensitive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific
MP Biomedicals - 05213820 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - OR6483 external link
Radiopharmaceutical precursor

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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