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2646-30-2 molecular structure
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(4-bromophenyl)thiourea

ChemBase ID: 52299
Molecular Formular: C7H7BrN2S
Molecular Mass: 231.11288
Monoisotopic Mass: 229.95133123
SMILES and InChIs

SMILES:
N(C(=S)N)c1ccc(cc1)Br
Canonical SMILES:
NC(=S)Nc1ccc(cc1)Br
InChI:
InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey:
MRVQULNOKCOGHC-UHFFFAOYSA-N

Cite this record

CBID:52299 http://www.chembase.cn/molecule-52299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromophenyl)thiourea
IUPAC Traditional name
4-bromophenyl thiourea
Synonyms
1-(4-Bromophenyl)-2-thiourea
N-(4-Bromophenyl)thiourea
N-(4-bromophenyl)thiourea
N-(4-溴苯基)硫脲
CAS Number
2646-30-2
EC Number
000-000-0
MDL Number
MFCD00041176
Beilstein Number
2361884
PubChem SID
162057062
PubChem CID
2735620

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.562783  H Acceptors
H Donor LogD (pH = 5.5) 2.5359972 
LogD (pH = 7.4) 2.5332065  Log P 2.536033 
Molar Refractivity 55.2114 cm3 Polarizability 20.613626 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
178-184°C expand Show data source
183 - 184°C expand Show data source
183-184°C expand Show data source
Hydrophobicity(logP)
1.91 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
YS3500000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P280F-P301+P310-P330-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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