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51904-91-7 molecular structure
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5-(chlorylsulfanyl)-2-methoxybenzoic acid

ChemBase ID: 297469
Molecular Formular: C8H7ClO5S
Molecular Mass: 250.65618
Monoisotopic Mass: 249.970272
SMILES and InChIs

SMILES:
COc1ccc(cc1C(=O)O)S[Cl](=O)=O
Canonical SMILES:
COc1ccc(cc1C(=O)O)S[Cl](=O)=O
InChI:
InChI=1S/C8H7ClO5S/c1-14-7-3-2-5(15-9(12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
WDFYLKUSFJRLRF-UHFFFAOYSA-N

Cite this record

CBID:297469 http://www.chembase.cn/molecule-297469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chlorylsulfanyl)-2-methoxybenzoic acid
IUPAC Traditional name
5-(chlorylsulfanyl)-2-methoxybenzoic acid
Synonyms
5-Chlorosulfonyl-2-methoxybenzoic acid
5-氯磺酰-2-甲氧基苯甲酸
CAS Number
51904-91-7
EC Number
257-507-7
MDL Number
MFCD00066912
PubChem SID
180683000
PubChem CID
20786532

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 20786532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 53.9716 cm3 Polarizability 21.507689 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.5165968 
H Acceptors H Donor
LogD (pH = 5.5) 0.07563441  LogD (pH = 7.4) -1.3190148 
Log P 2.0513475 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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