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14374-45-9 molecular structure
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hept-1-yn-1-ylbenzene

ChemBase ID: 111859
Molecular Formular: C13H16
Molecular Mass: 172.26614
Monoisotopic Mass: 172.12520051
SMILES and InChIs

SMILES:
CCCCCC#Cc1ccccc1
Canonical SMILES:
CCCCCC#Cc1ccccc1
InChI:
InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3
InChIKey:
MDKGOJZZRHBMQU-UHFFFAOYSA-N

Cite this record

CBID:111859 http://www.chembase.cn/molecule-111859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hept-1-yn-1-ylbenzene
IUPAC Traditional name
hept-1-yn-1-ylbenzene
Synonyms
1-PHENYL-1-HEPTYNE
CAS Number
14374-45-9
EC Number
238-346-1
PubChem SID
162096793
PubChem CID
84397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 84397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7387857  LogD (pH = 7.4) 4.7387857 
Log P 4.7387857  Molar Refractivity 55.1351 cm3
Polarizability 22.201769 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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