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3460-55-7 molecular structure
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(4-cyanophenyl)thiourea

ChemBase ID: 52086
Molecular Formular: C8H7N3S
Molecular Mass: 177.22628
Monoisotopic Mass: 177.03606824
SMILES and InChIs

SMILES:
N(C(=S)N)c1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)NC(=S)N
InChI:
InChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKey:
LFMJROANUIRGBS-UHFFFAOYSA-N

Cite this record

CBID:52086 http://www.chembase.cn/molecule-52086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-cyanophenyl)thiourea
IUPAC Traditional name
4-cyanophenylthiourea
Synonyms
1-(4-Cyanophenyl)-2-thiourea
(4-Cyanophenyl)thiourea 97%
(4-Cyanophenyl)thiourea
N-(4-Cyanophenyl)thiourea
(4-cyanophenyl)thiourea
4-氰基苯硫脲
N-(4-氰基苯)硫脲
CAS Number
3460-55-7
MDL Number
MFCD00041175
Beilstein Number
2718720
PubChem SID
24884060
162056849
PubChem CID
2757973

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.520176  H Acceptors
H Donor LogD (pH = 5.5) 1.623337 
LogD (pH = 7.4) 1.6202599  Log P 1.6233764 
Molar Refractivity 53.3102 cm3 Polarizability 19.705797 Å3
Polar Surface Area 61.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201-202°C expand Show data source
201-205 °C expand Show data source
206 - 208°C expand Show data source
209-210°C (dec) expand Show data source
ca 205°C dec. expand Show data source
Hydrophobicity(logP)
0.88 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
25 expand Show data source
Safety Statements
26-36/37 expand Show data source
36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280F-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
NCC6H4NHCSNH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 654744 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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