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51575-85-0 molecular structure
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7-chlorohept-3-yne

ChemBase ID: 112841
Molecular Formular: C7H11Cl
Molecular Mass: 130.61524
Monoisotopic Mass: 130.05492803
SMILES and InChIs

SMILES:
CCC#CCCCCl
Canonical SMILES:
ClCCCC#CCC
InChI:
InChI=1S/C7H11Cl/c1-2-3-4-5-6-7-8/h2,5-7H2,1H3
InChIKey:
NFSWUGZOVBYRKR-UHFFFAOYSA-N

Cite this record

CBID:112841 http://www.chembase.cn/molecule-112841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chlorohept-3-yne
IUPAC Traditional name
7-chlorohept-3-yne
Synonyms
7-CHLORO-3-HEPTYNE
CAS Number
51575-85-0
PubChem SID
162097673
PubChem CID
142856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05226099 external link Add to cart Please log in.
Data Source Data ID
PubChem 142856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0783265  LogD (pH = 7.4) 3.0783265 
Log P 3.0783265  Molar Refractivity 38.3503 cm3
Polarizability 14.338529 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05226099 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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