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572889-25-9 molecular structure
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(2,3-difluorophenyl)thiourea

ChemBase ID: 93808
Molecular Formular: C7H6F2N2S
Molecular Mass: 188.1977464
Monoisotopic Mass: 188.02197564
SMILES and InChIs

SMILES:
N(c1c(c(ccc1)F)F)C(=S)N
Canonical SMILES:
NC(=S)Nc1cccc(c1F)F
InChI:
InChI=1S/C7H6F2N2S/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey:
UUQZTECZSCPOLX-UHFFFAOYSA-N

Cite this record

CBID:93808 http://www.chembase.cn/molecule-93808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-difluorophenyl)thiourea
IUPAC Traditional name
2,3-difluorophenylthiourea
Synonyms
(2,3-Difluorophenyl)thiourea
(2,3-difluorophenyl)thiourea
1-(2,3-Difluorophenyl)-2-thiourea 97%
(2,3-二氟苯基)硫脲
CAS Number
572889-25-9
MDL Number
MFCD07368705
PubChem SID
162080473
24884069
PubChem CID
2783290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.107596  H Acceptors
H Donor LogD (pH = 5.5) 2.0525823 
LogD (pH = 7.4) 2.0446756  Log P 2.052684 
Molar Refractivity 48.0214 cm3 Polarizability 17.25684 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-139°C expand Show data source
139-143 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.842 expand Show data source
Storage Warning
Irritant 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 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Linear Formula
F2C6H3NHCSNH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 654833 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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