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26197-93-3 molecular structure
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4-bromobenzene-1-carbothioamide

ChemBase ID: 141572
Molecular Formular: C7H6BrNS
Molecular Mass: 216.09824
Monoisotopic Mass: 214.9404322
SMILES and InChIs

SMILES:
c1cc(ccc1C(=S)N)Br
Canonical SMILES:
NC(=S)c1ccc(cc1)Br
InChI:
InChI=1S/C7H6BrNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChIKey:
AIPANIYQEBQYGC-UHFFFAOYSA-N

Cite this record

CBID:141572 http://www.chembase.cn/molecule-141572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromobenzene-1-carbothioamide
IUPAC Traditional name
4-bromobenzenecarbothioamide
Synonyms
4-Bromothiobenzamide
4-BROMOTHIOBENZAMIDE
4-bromobenzene-1-carbothioamide
4-溴硫代苯甲酰胺
CAS Number
26197-93-3
MDL Number
MFCD04114360
PubChem SID
162235806
PubChem CID
1549289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1549289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.436242  H Acceptors
H Donor LogD (pH = 5.5) 2.4825084 
LogD (pH = 7.4) 2.482512  Log P 2.4825084 
Molar Refractivity 50.7501 cm3 Polarizability 19.259403 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-143 °C expand Show data source
Hydrophobicity(logP)
2.57 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
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
null% expand Show data source
Empirical Formula (Hill Notation)
C7H6BrNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 684732 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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