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3125-77-7 molecular structure
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1,3-diisothiocyanatobenzene

ChemBase ID: 151750
Molecular Formular: C8H4N2S2
Molecular Mass: 192.26076
Monoisotopic Mass: 191.98159014
SMILES and InChIs

SMILES:
c1cc(cc(c1)N=C=S)N=C=S
Canonical SMILES:
S=C=Nc1cccc(c1)N=C=S
InChI:
InChI=1S/C8H4N2S2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
InChIKey:
BOLANQNHTGVOMY-UHFFFAOYSA-N

Cite this record

CBID:151750 http://www.chembase.cn/molecule-151750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diisothiocyanatobenzene
IUPAC Traditional name
1,3-diisothiocyanatobenzene
Synonyms
1,3-Phenylene diisothiocyanate
1,3-亚苯基二异硫氰酸
CAS Number
3125-77-7
MDL Number
MFCD01716878
PubChem SID
162245900
24880456
PubChem CID
18404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
568937 external link Add to cart Please log in.
Data Source Data ID
PubChem 18404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.016895  LogD (pH = 7.4) 4.0168962 
Log P 4.0168962  Molar Refractivity 60.1838 cm3
Polarizability 21.741919 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56 °C (dec.)(lit.) expand Show data source
RTECS
NX9160000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H4(NCS)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568937 external link
Caution
Refrigerate
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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