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77422-70-9 molecular structure
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[(azidomethyl)sulfanyl]benzene

ChemBase ID: 150675
Molecular Formular: C7H7N3S
Molecular Mass: 165.21558
Monoisotopic Mass: 165.03606824
SMILES and InChIs

SMILES:
c1ccc(cc1)SCN=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=NCSc1ccccc1
InChI:
InChI=1S/C7H7N3S/c8-10-9-6-11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey:
KIQGRMGPIMCXSC-UHFFFAOYSA-N

Cite this record

CBID:150675 http://www.chembase.cn/molecule-150675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(azidomethyl)sulfanyl]benzene
IUPAC Traditional name
[(azidomethyl)sulfanyl]benzene
Synonyms
Phenylthiomethyl azide
Azidomethyl phenyl sulfide
苯硫甲基叠氮化物
叠氮甲基苯基硫醚
CAS Number
77422-70-9
MDL Number
MFCD00009700
PubChem SID
162244836
24854683
PubChem CID
11789569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
244546 external link Add to cart Please log in.
Data Source Data ID
PubChem 11789569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.45088  H Acceptors
H Donor LogD (pH = 5.5) 2.263017 
LogD (pH = 7.4) 2.263017  Log P 2.3770626 
Molar Refractivity 46.5456 cm3 Polarizability 17.470219 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)
Boiling Point
104-105 °C/5 mmHg(lit.) expand Show data source
Flash Point
108 °C expand Show data source
226.4 °F expand Show data source
Density
1.168 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5904(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
44 expand Show data source
Safety Statements
36 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Linear Formula
C6H5SCH2N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 244546 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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