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88-43-7 molecular structure
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5-amino-2-chlorobenzene-1-sulfonic acid

ChemBase ID: 88268
Molecular Formular: C6H6ClNO3S
Molecular Mass: 207.63474
Monoisotopic Mass: 206.97569174
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(ccc(c1)N)Cl)O
Canonical SMILES:
Nc1ccc(c(c1)S(=O)(=O)O)Cl
InChI:
InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKey:
VPXCXBHLKDPWQV-UHFFFAOYSA-N

Cite this record

CBID:88268 http://www.chembase.cn/molecule-88268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-chlorobenzene-1-sulfonic acid
IUPAC Traditional name
5-amino-2-chlorobenzenesulfonic acid
Synonyms
3-AMINO-6-CHLOROBENZENESULFONIC ACID TECHNICAL GRADE
4-Chloroaniline-3-sulphonic acid
PCMA
5-Amino-2-chlorobenzenesulphonic acid 98%
5-amino-2-chlorobenzene-1-sulfonic acid
CAS Number
88-43-7
MDL Number
MFCD00025296
PubChem SID
162075247
PubChem CID
6933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.9035509  H Acceptors
H Donor LogD (pH = 5.5) -1.3592346 
LogD (pH = 7.4) -1.4459009  Log P 0.70702183 
Molar Refractivity 46.1857 cm3 Polarizability 18.099752 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.879 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Grade
TECHNICAL expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201477 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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