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6803-43-6 molecular structure
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[(4-chloro-2-nitrophenyl)sulfanyl]formonitrile

ChemBase ID: 816154
Molecular Formular: C7H3ClN2O2S
Molecular Mass: 214.62892
Monoisotopic Mass: 213.96037603
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)[N+](=O)[O-])SC#N
Canonical SMILES:
N#CSc1ccc(cc1[N+](=O)[O-])Cl
InChI:
InChI=1S/C7H3ClN2O2S/c8-5-1-2-7(13-4-9)6(3-5)10(11)12/h1-3H
InChIKey:
BLMPTCDTQNCFJU-UHFFFAOYSA-N

Cite this record

CBID:816154 http://www.chembase.cn/molecule-816154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-chloro-2-nitrophenyl)sulfanyl]formonitrile
IUPAC Traditional name
[(4-chloro-2-nitrophenyl)sulfanyl]formonitrile
Synonyms
4-CHLORO-2-NITRO-1-THIOCYANATOBENZENE
CAS Number
6803-43-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39970 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39970 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8146744  LogD (pH = 7.4) 2.8146744 
Log P 2.8146744  Molar Refractivity 51.0487 cm3
Polarizability 18.94313 Å3 Polar Surface Area 66.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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