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7041-50-1 molecular structure
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2-bromo-4-sulfanylbenzoic acid

ChemBase ID: 162934
Molecular Formular: C7H5BrO2S
Molecular Mass: 233.0824
Monoisotopic Mass: 231.9193624
SMILES and InChIs

SMILES:
c1(ccc(cc1Br)S)C(=O)O
Canonical SMILES:
Sc1ccc(c(c1)Br)C(=O)O
InChI:
InChI=1S/C7H5BrO2S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,11H,(H,9,10)
InChIKey:
VGINVQDGXYNJMW-UHFFFAOYSA-N

Cite this record

CBID:162934 http://www.chembase.cn/molecule-162934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-sulfanylbenzoic acid
IUPAC Traditional name
2-bromo-4-sulfanylbenzoic acid
Synonyms
2-Bromo-4-mercaptobenzoic Acid
CAS Number
7041-50-1
PubChem SID
162257069
PubChem CID
5048190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684750 external link Add to cart
PubChem 5048190 external link
Data Source Data ID Price
TRC
B684750 external link Add to cart Please log in.
Data Source Data ID
PubChem 5048190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.303387  H Acceptors
H Donor LogD (pH = 5.5) 0.036444318 
LogD (pH = 7.4) -2.1526475  Log P 2.4927886 
Molar Refractivity 48.9468 cm3 Polarizability 18.628157 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
188-190°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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