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159979-96-1 molecular structure
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1-(azidomethyl)-4-fluorobenzene

ChemBase ID: 57498
Molecular Formular: C7H6FN3
Molecular Mass: 151.1410432
Monoisotopic Mass: 151.05457543
SMILES and InChIs

SMILES:
[N+](=[N-])=NCc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)CN=[N+]=[N-]
InChI:
InChI=1S/C7H6FN3/c8-7-3-1-6(2-4-7)5-10-11-9/h1-4H,5H2
InChIKey:
UEQMFQIPTDUPPJ-UHFFFAOYSA-N

Cite this record

CBID:57498 http://www.chembase.cn/molecule-57498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(azidomethyl)-4-fluorobenzene
IUPAC Traditional name
1-(azidomethyl)-4-fluorobenzene
Synonyms
1-(Azidomethyl)-4-fluorobenzene
CAS Number
159979-96-1
MDL Number
MFCD11637153
PubChem SID
162062261
PubChem CID
11205864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11205864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.672366  H Acceptors
H Donor LogD (pH = 5.5) 2.0548968 
LogD (pH = 7.4) 2.0548968  Log P 2.1689425 
Molar Refractivity 39.3828 cm3 Polarizability 14.133573 Å3
Polar Surface Area 29.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.407 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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