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2131-64-8 molecular structure
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4-isothiocyanato-N,N-dimethylaniline

ChemBase ID: 9950
Molecular Formular: C9H10N2S
Molecular Mass: 178.2541
Monoisotopic Mass: 178.05646933
SMILES and InChIs

SMILES:
CN(C)c1ccc(cc1)N=C=S
Canonical SMILES:
CN(c1ccc(cc1)N=C=S)C
InChI:
InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
InChIKey:
HRDJPEMAGYHSJR-UHFFFAOYSA-N

Cite this record

CBID:9950 http://www.chembase.cn/molecule-9950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isothiocyanato-N,N-dimethylaniline
IUPAC Traditional name
4-isothiocyanato-N,N-dimethylaniline
Synonyms
4-(Dimethylamino)phenyl isothiocyanate
4-Dimethylaminophenyl isothiocyanate
4-isothiocyanato-N,N-dimethylaniline
4-二甲氨基苯基硫代异氰酸酯
CAS Number
2131-64-8
EC Number
218-360-4
MDL Number
MFCD00041093
Beilstein Number
388270
PubChem SID
160973257
PubChem CID
75047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0936363  LogD (pH = 7.4) 3.1029942 
Log P 3.1031148  Molar Refractivity 57.5495 cm3
Polarizability 20.86778 Å3 Polar Surface Area 15.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-70°C expand Show data source
69-71°C expand Show data source
Boiling Point
151-152°C/6mm expand Show data source
152°C/6mm expand Show data source
Storage Warning
IRRITANT, KEEP COLD, LACHRYMATOR expand Show data source
Moisture Sensitive expand Show data source
RTECS
NX8500000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2928 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
23/24/25-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H300-H310-H330-H314-H318 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A expand Show data source
Purity
97% expand Show data source
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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